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Multiscale Molecular Modeling
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Global List of Pubblications of MOSE Staff
5992018Karimi M, Marchisio D, Laurini E., Fermeglia M. Pricl S.2018;178, 39-47Chemical Eng. ScienceLink to PDF DocumentBridging the gap across scales: coupling CFD and MD/GCMC in polyurethane foam simulations
6032018Carta A., Sanna G., Briguglio I., Madeddu S., Vitale G., Piras S., Corona P. Peana A.T., Laurini E., Fermeglia M., Pricl S., Serra A., Carta E., Loddo R., Giliberti G.2018; European Journal of Medicinal ChemistryLink to PDF DocumentQuinoxaline derivatives as new inhibitors of coxsackievirus B5
6022018Marson D,. Laurini E., Fermeglia M., Smith D.K., Pricl S.2018; DOI Phase EquilibriaMallard Blue binding to heparin, its SDS micelle-driven de- complexation, and interaction with human serum albumin: A combined experimental/modeling investigation
5982018Laurini E., Fermeglia, M., Pricl S. 2018; 1, 28-49In "Membrane Engineering for the Treatment of Gases ", Drioli E., Barbieri G., Brunetti A. (eds), RCS, 2017, Vol.1, 2nd Ed.Link to PDF DocumentMaterials by design: multiscale molecular modelling for the design of nanostructured membranes
6072018Laurini E., Marson D., Fermeglia M., Pricl S. 2018; 26, 28-38Journal of Computational ScienceLink to PDF DocumentMultimodel approach for accurate determination of industry-drivenproperties for Polymer Nanocomposite Materials.
5922017Hinman SS, Ruiz CJ, Cao Y, Ma MC, Tang J, Laurini E, Posocco P, Giorgio S, Pricl S, Peng L, Cheng Q2017;9(1):1029-1035ACS Applied Materials and InterfacesMix and match: coassembly of amphiphilic dendrimers and phospholipids creates robust, modular, and controllable interfaces
5932017Weber F, Brust P, Laurini E, Pricl S, Wünsch B2017;964:31-48Advances in Experimental Medicine and BiologyFluorinated PET tracers for molecular imaging of σ1 receptors in the central nervous system
5902017Rodrigo AC, Bromfield SM, Laurini E, Posocco P, Pricl S, Smith DK2017;53(47):6335-6338Chemical CommunicationsMorphological control of self-assembled multivalent (SAMul) heparin binding in highly competitive media
6002017Rodrigo A.C., Laurini E., Vieira V.M.P., Pricl S., Smith D.K. 2017;53,11580-11583Chemical CommunicationsEffect of buffer at nanoscale molecular recognition interfaces - electrostatic binding of biological polyanions
5962017Ferkl P., Toulec M., Laurini E., Pricl S., Fermeglia M., Aufarth S., Eling B., Settels V., Kosek J.2017, 172, 323-334Chemical Eng. ScienceLink to PDF DocumentMulti-scale modelling of heat transfer in polyurethane foams
5912017Albanyan B, Laurini E, Posocco P, Pricl S, Smith DK2017;23(26):6391-6397Chemistry - A European JournalSelf-assembled multivalent (SAMul) polyanion binding-impact of hydrophobic modifications in the micellar core on DNA and heparin binding at the peripheral cationic ligands
5862017Wünsch B, Kokornaczyk A, Schepmann D, Yamaguchi J, Itami K, Laurini E, Fermeglia M, Pricl S2017; 12, 1070-1080 ChemMedChemThiazole-based sigma-1 receptor ligands: Diversity by late-stage C-H arylation of thiazoles, structure affinity and selectivity relationships and molecular interactions
6042017Chiarappa G., Piccolo A., Colombo I., Hasa D., Voinovich D., Moneghini M., Grassi G., Farra R., Abrami M., Posocco P., Pricl S., Grassi M.2017;17, 4072-4083Crystal Growth & DesignExploring the Shape Influence on Melting Temperature, Enthalpy, and Solubility of Organic Drug Nanocrystals by a Thermodynamic Model
6062017Pengo P., Sologan M., Pasquato L., Guida F., Pacor S., Tossi A., Stellacci F., Marson D., Boccardo S., Pricl S., Posocco P.2017;46, 749-771European Biophysics JournalGold nanoparticles with patterned surface monolayers for nanomedicine: current perspectives
6012017Briguglio I., Laurini E., Pirisi M.A., Piras S., Corona P., Fermeglia M., Pricl S., Carta A.2017;141,460-472European Journal of Medicinal ChemistryTriazolopyridinyl-acrylonitrile derivatives as antimicrotubule agents: Synthesis, in vitro and in silico characterization of antiproliferative activity, inhibition of tubulin polymerization and binding thermodynamics
5972017Laurini E, Posocco P, Fermeglia M, Pricl S2017; 3, 83-112In "Clay-polymer nanocomposites. Morphology, structure, properties and applications", Jlassi K, Chehimi MM, Thomas S (eds.), Elsevier Ltd, 2017 Multiscale molecular modeling of clay-polymer nanocomposites
5952017Laurini E, Marson D, Fermeglia M, Pricl S2017; 244,27-50In "Handbook of experimental Pharmacology", eds. F.J Kim and G.W. Pasternak, Springer 2017Link to PDF Document3D homolgy model of sigma 1 receptor
5942017Vieira VMP, Liljeström V, Posocco P, Laurini E, Pricl S, Kostiainen MA, Smith DK B, 2017;5(2):341-347Journal of Materials ChemistryEmergence of highly-ordered hierarchical nanoscale aggregates on electrostatic binding of self-assembled multivalent (SAMul) cationic micelles with polyanionic heparin
5872017Colombo C, Belfiore A, Paielli N, De Cecco L, Canevari S, Laurini E, Fermeglia M, Pricl S, Verderio P, Bottelli S, Fiore M, Stacchiotti S, Palassini E, Gronchi A, Pilotti S, Perrone F2017; 11, 1495-1507Molecular Oncologyβ-catenin in desmoid-type fibromatosis: deep insights on the role of T41A and S45F mutations on protein structure and gene expression
5882017Andrieu C, Ziouziou H, Laurini E, Karaki S, Baylot V, Fermeglia M, Dusetti N, Camplo M, Siri O, Pricl S, Katsogiannou M, Rocchi P2017; 8,77317-77329 OncotargetTargeting Hsp27/eIF4E interaction with phenazine compound: a promising alternative for castration-resistant prostate cancer treatment
5892017Perfetti V, Laurini E, Aulic S, Fermeglia M, Riboni R, Lucioni M, Dallera E, Delfanti S, Pugliese L, Latteri FS, Pietrabissa A, Pricl S2017; 8:56158-56167OncotargetMolecular and functional characterization of a new 3’ end KIT juxtamembrane deletion in a duodenal GIST treated with neoadjuvant Imatinib
5852017Genini D, Brambilla L, Laurini E, Merulla J, Civenni G, Pandit S, D'Antuono R, Perez L, Levy DE, Pricl S, Carbone GM, Catapano CV2017; 114, e4924-e4933 Proceedings of the National Academy of Science (PNAS)Mitochondrial dysfunction induced by a SH2 domain-targeting STAT3 inhibitor leads to metabolic synthetic lethality in cancer cells
5762016Şologan, Maria; Marson, Domenico; Polizzi, Stefano; Pengo, Paolo; Boccardo, Silvia; Pricl, Sabrina; Posocco, Paola; Pasquato, Lucia2016; 10:9316-9325ACS NanoPatchy and Janus Nanoparticles by Self-Organization of Mixtures of Fluorinated and Hydrogenated Alkanethiolates on the Surface of a Gold Core
5792016Chan, Ching W.; Laurini, Erik; Posocco, Paola; Pricl, Sabrina; Smith, David K.2016; 52:10540-10543Chemical CommunicationsChiral recognition at self-assembled multivalent (SAMul) nanoscale interfaces – enantioselectivity in polyanion binding
5772016Fechner, LE; Albanyan, B; Vieira, VMP; Laurini, E; Posocco, P; Pricl, S; Smith, DK2016; 7:4653-4659Chemical ScienceElectrostatic binding of polyanions using self-assembled multivalent (SAMul) ligand displays – structure–activity effects on DNA/heparin binding
5712016A. Carta, I. Briguglio, S. Piras, P. Corona, R. Ibba, E. Laurini, M. Fermeglia, S. Pricl, N. Desideri, E.M. Atzori, P. La Colla, G. Collu, I. Delogu, R. Loddo2016;117: 321-334European Journal of Medicinal ChemistryLink to PDF DocumentA combined in silico/in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems
5732016Zampieri, Daniele; Vio, Luciano; Fermeglia, Maurizio; Pricl, Sabrina; Wünsch, Bernhard; Schepmann, Dirk; Romano, Maurizio; Mamolo, Maria Grazia; Laurini, Erik2016; 121:712-726European Journal of Medicinal ChemistryComputer-assisted design, synthesis, binding and cytotoxicity assessments of new 1-(4-(aryl(methyl)amino)butyl)-heterocyclic sigma 1 ligands
5662016E. Laurini, D. Marson, P. Posocco, M. Fermeglia, S. Pricl2016; 422:18-31Fluid Phase EquilibriaLink to PDF DocumentStructure and binding thermodynamics of viologen-phosphorous dendrimers to human serum albumin: a combined computational/experimental investigation.
5802016Estrada, Martín; Pérez, Concepción; Soriano, Elena; Laurini, Erik; Romano, Maurizio; Pricl, Sabrina; García, José A Morales; Pérez-Castillo, Ana; Rodríguez-Franco, María Isabel2016; 8:1191-1207Future Medicinal ChemistryNew neurogenic lipoic-based hybrids as innovative Alzheimer’s drugs with σ-1 agonism and β-secretase inhibition
5742016Laurini, Erik; Posocco, Paola; Fermeglia, Maurizio; Pricl, Sabrina2016; 15:24-33Journal of Computational ScienceMoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
5782016Weber, Frauke; Brune, Stefanie; Börgel, Frederik; Korpis, Katharina; Lange, Carsten; Bednarski, Patrick J; Laurini, Erik; Fermeglia, Maurizio; Pricl, Sabrina; Schepmann, Dirk; Wünsch, Bernhard2016; 59:5505-5519Journal of Medicinal ChemistryRigidity versus flexibility: is this an issue in S1 (sigma-1) receptor ligand affinity and activity?
5752016Posocco, P.; Hassan, Y. Mohamed; Barandiaran, I.; Kortaberria, G.; Pricl, S.; Fermeglia, M.2106; 120:7403-7411Journal of Physical Chemistry. C Combined Mesoscale/Experimental Study of Selective Placement of Magnetic Nanoparticles in Diblock Copolymer Films via Solvent Vapor Annealing
5612016Posocco P, Perazzo A, Preziosi V, Laurini E, Pricl S, Guido S.2016; 6:4723-4729.RSC AdvancesInterfacial tension of oil/water emulsions with mixed non-ionic surfactants: comparison between experiments and molecular simulations
5622016Beiranvand Z, Bani F, Kakanejadifard A, Laurini E, Fermeglia M, Pricl S, Adeli M.2016; 6:11266-11277.RSC AdvancesAnticancer drug delivery systems based on specific interactions between albumin and polyglicerol
5702016Chen C, Posocco P., Liu X., Cheng Q.,Laurini E., Zhou J., Liu C., Wang Y., Tang J., Dal Col V., Yu T., Giorgio S., Fermeglia M., Qu F., Liang Z., Rossi J.J., Liu M., Rocchi P., Pricl S., Peng L.2016; 12:3667-3676SmallLink to PDF DocumentMastering Dendrimer Self-Assembly for Effi cient siRNA Delivery: From Conceptual Design to In Vivo Effi cient Gene Silencing
5722016Z. Posel, P. Posocco, M. Lısal, M. Fermeglia, S. Pricl2016; 12:3600-3611Soft MatterLink to PDF DocumentHighly grafted polystyrene/polyvinylpyridine polymer gold nanoparticles in a good solvent: effects of chain length and composition
5402015Zampieri D,, Laurin E, Vio L, Fermeglia M, Pricl S, Wuensch B, Schepmann D, Mamolo MG.,2015;90:797-808.European Journal of Medicinal ChemistryImproving selectivity preserving affinity: New piperidine-4-carboxamide derivatives as effective sigma-1-ligands.
5542015Briguglio I, Loddo R, Laurini E, Fermeglia M, Piras S, Corona P, Giunchedi P, Gavini E, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P, Pricl S, Carta A.2015; 105:63-79.European Journal of Medicinal ChemistrySynthesis, citotoxicity and antiviral evaluation of new sereis of imidazo[4,5-g]quinoline and pyrido[2,3-g]quinoxalinone derivatives
5462015Chendo C, Moreira G, Tintaru A, Posocco P, Laurini E, Lefay C, Gigmes D, Viel S, Pricl S, Charles L.2015;26(9):1483-1493.Journal of the American Society for Mass SpectroscopyAnomerization of acrylated glucose during traveling wave ion mobility spectrometry
5392015Rossi D, Marra A, Rui M, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wuensch B, Peviani M, Curti D, Collina S.,2015,6,138-146.MedChemCommA step forward in the sigma enigma: a role for chirality in the sigma1 receptor–ligand interaction?
5452015Brambilla L, Genini D, Laurini E, Merulla J, Perez L, Fermeglia M, Carbone GM, Pricl S, Catapano CV2015;9(6):1194-1206.Molecular OncologyHitting the right spot: Mechanism of action of OPB-31121, a novel and potent inhibitor of the Signal Transducer and Activator of Transcription 3 (STAT3)
5312015Pricl S, Cortelazzi B, Dal Col V, Marson D, Laurini E, Fermeglia M, Licitra L, Pilotti S, Bossi P, Perrone F2015;9(2):389-397.Molecular OncologySmoothened (SMO) receptor mutations dictate resistance to vismodegib in basal cell carcinoma
5532015Morgan A, Gandin I, Belcaro C, Palumbo P, Palumbo O, Biamino E, Dal Col V, Laurini E, Pricl S, Bosco P, Carella M, Ferrero GB, Romano C, D'Adamo AP, Faletra F, Vozzi D.2015; 781:32-36.Mutation ResearchTargeting sequencing approach intended to discover new mutations in non.syndromic intellectual disability
5322015Marson D, Laurini E, Poocco P, Fermeglia M, Pricl S2015;7(9):3876-3887.NanoscaleLink to PDF DocumentCationic carbosilane dendrimers and oligonucleotide binding: an energetic affair
5422015Piscitelli M, Buonocore G, Lavorgna M, Verdolotti L, Pricl S, Gentile G, Mascia L.2015;63:222-229.PolymerPeculiarities in the structure-properties relationship of epoxy-silica hybrids with highly organic siloxane domains.
5412015Wei T, Chen C, Liu J, Liu C, Posocco P, Liu X, Cheng Q, Huo S, Liang Z, Fermeglia M, Pricl S, Liang X, Rocchi P, Peng L.2015;112(10):2978-2983.Proceedings of the National Academy of Science (PNAS)Link to PDF DocumentAnticancer drug nanomicelles formed by self-assembling amphiphilic dendrimer to combat cancer drug resistance.
5522015Mehrabadi, FS, Hirsch, O, Zeisig, R, Posocco, P, Laurini E, Pricl, S, Haag, R, Kemmer, W, Calderon. M.2015; 5:78760-78770.RSC AdvancesStructure-activity relationship study of dendriric polyglycerolamines for efficient siRNA transfection
5102014Tintaru A., Chendo C., Wang Q., Viel S., Quéléver G., Peng L., Posocco P., Pricl, S. , Charles L.2014;808:163-74. Analytica Chimica ActaConformational sensitivity of conjugated poly(ethylene oxide)-poly(amidoamine) molecules to cations adducted upon electrospray ionization - A mass spectrometry, ion mobility and molecular modeling study
5282014Liu X, Zhou J, Yu T, Chao Chen C, Cheng Q, Sengupta K, Huang Y, Li H, Cheng Liu C, Yang Wang Y, Posocco P, Wang M, Cui Q, Giorgio S, Fermeglia M, Qu F, Pricl S, Shi Y, Liang Z, Rocchi P, Rossi JJ,Peng L2014;53(44):11822-11827.Angewandte ChemieAdaptive amphiphilic dendrimer based nanoassemblies as robust and versatile siRNA delivery systems
5232014Brune S, Schepmann D, Klempnauer K-H, Marson D, Dal Col V, Laurini E, Fermeglia M, Wünsch B, Pricl S2014;53(18):2993-3003.BiochemistryThe sigma enigma: in silico/in vitro site directed mutagenesis studies unveil σ1 receptor ligand binding.
5192014Zampieri D, Laurini E, Vio L, Golob S, Fermeglia M, Pricl S, Mamolo MG.2014;24(4):1021-5. Bioorganic & Medicinal Chemistry LettersSynthesis and receptor binding studies of some new arylcarboxamide derivatives as sigma-1 ligands.
5172014Bromfield SM, Posocco P, Chan CW, Calderon M, Guimond SE, Turnbull JE, Pricl S, Smith DK. 2014;5:1484-92.Chemical ScienceNanoscale self-assembled multivalent (SAMul) heparin binders in highly competitive, biologically relevant, aqueous media
5262014Bromfield SM, Posocco P, Fermeglia M, Tolosa J, Herreros-López A, Pricl S, Rodríguez-López J, Smith DK.2014;20(31):9666-74.Chemistry - A European JournalShape-persistent and adaptive multivalency: rigid transgeden (TGD) and flexible PAMAM dendrimers for heparin binding.
5272014Laurini E, Harel D, Marson D, Schepmann D, Schmidt TJ, Pricl S, Wünsch B.2014;83:526-33.European Journal of Medicinal ChemistryIdentification, pharmacological evaluation and binding mode analysis of novel chromene and chromane based σ1 receptor ligands.
5292014Posocco P., Pricl S., Fermeglia M.2014; “Sol-Gel Nanocomposites. Advances in Sol-Gel Derived Materials and Technologies””, Eds: Massimo Guglielmi, Guido Kickelbick, Alessandro Martucci, Springer 2014Modelling and Simulation of Sol-Gel Nanocomposites
5202014Weber F, Brune S, Korpis K, Bednarski PJ, Laurini E, Dal Col V, Pricl S, Schepmann D, Wünsch B.2014;57(7):2884-94.Journal of Medicinal ChemistrySynthesis, Pharmacological Evaluation, and σ1 Receptor Interaction Analysis of Hydroxyethyl Substituted Piperazines.
5212014Kala S, Mak AS, Liu X, Posocco P, Pricl S, Peng L, Wong AS.2014;57(6):2634-42.Journal of Medicinal ChemistryCombination of dendrimer-nanovector-mediated small interfering RNA delivery to target akt with the clinical anticancer drug Paclitaxel for effective and potent anticancer activity in treating ovarian cancer.
5132014Barnard A., Posocco P., Fermeglia M., Tschiche A., Calderon M., Pricl S., Smith D.K.2014;12:446-55. Organic & Biomolecular ChemistryDouble-degradable responsive self-assembled multivalent arrays - temporary nanoscale recognition between dendrons and DNA
5242014Wang Y, Liu X, Laurini E, Posocco P, Ziarelli F, Fermeglia M, Qu F, Pricl S, Zhang C-C-,Peng L 2014;12(26):4723-4729.Organic & Biomolecular ChemistryLink to PDF DocumentMimicking 2-oxoglutaric acid signalling function using molecular probes: insights from structural and functional investigations
5182014Gibbons DL, Pricl S, Posocco P, Laurini E, Fermeglia M, Sun H, Talpaz M, Donato N, Quintás-Cardama A.2014;111(9):3550-5.Proceedings of the National Academy of Science (PNAS)Molecular dynamics reveal BCR-ABL1 polymutants as a unique mechanism of resistance to PAN-BCR-ABL1 kinase inhibitor therapy.
4952013Rossi D, Pedrali A, Gaggeri R, Marra A, Pignataro L, Laurini E, Dal Col V, Fermeglia M, Pricl S, Schepmann D, Wünsch B, Peviani M, Curti D, Collina S.2013;21(9):2577-86.Bioorganic & Medicinal ChemistryIdentification of RC-33 as a potent and selective σ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Part 2: g-scale synthesis, physicochemical characterization and in vitro metabolic stability
4982013Laurini E, Dal Col V, Wunsch B, Pricl S2013;23(10):2868-71.Bioorganic & Medicinal Chemistry LettersAnalysis of the molecular interactions of the potent analgesic S1RA with the σ1 receptor
4942013Amadio M., Pascale A., Govoni S., Laurini E., Pricl S., Gaggeri R., Rossi D., Collina S.2013;81(6):707-14.Chemical Biology & Drug DesignIdentification of peptides with ELAV-like mRNA stabilizing effect: an integrated in vitro/in silico approach
4992013Bromfield SM, Posocco P, Fermeglia M, Pricl S, Rodriguez-Lopez J, Smith DK2013;49(42):4830-2.Chemical CommunicationsLink to PDF DocumentA simple new competition assay for heparin binding in serum applied to multivalent PAMAM dendrimers
5082013Rossi D, Pedrali A, Gaggeri R, Marra A, Pignataro L, Laurini E, Dal Col V, Fermeglia M, Pricl S, Schepmann D, Wünsch B, Peviani M, Curti D, Collina S.2013;8(9):1514-27.ChemMedChemChemical, pharmacological, and in vitro metabolic stability studies on enantiomerically pure RC-33 compounds: promising neuroprotective agents acting as σ1 receptor agonists
5112013Fermeglia M., Posocco P., Pricl S.2013;20(6):379-94.Composite InterfacesNano tools for macro problems: Multiscale molecular modeling of nanostructured polymer systems
4932013Posocco P., Pricl S., Fermeglia M.1:95-128 (2013)In "Modeling and Prediction of Polymer Nanocomposite Properties" edited by Vikas Mittal, Wiley-VCH Verlag GmbH & CoMultiscale Modeling Approach for Polymeric Nanocomposites
5152013Quéléver G., Bouillon C. , Moreno P., Tintaru A., Charles L. , Pricl S., Peng L.2013:167-178. In Dendrimers in Biomedical ApplicationsPoly(Aminoester) dendrimers: design, synthesis and characterization
5162013Liu X., Posocco P., Liu C., Yu T., Wang Q., Dal Col V., Chen C., Wang Y., Rocchi P., Pricl S., Peng L.2013:73-83.In Dendrimers in Biomedical ApplicationsPoly(amidoamine) (Pamam) Dendrimers as non‐viral vectors for the delivery of RNA therapeutics
5062013Tintaru A, Pricl S, Denbigh L, Liu X, Peng L, Charles L.2013;354-355:235-41.International Journal of Mass SpectrometryConformational changes of small PAMAM dendrimers as a function of their charge state: A combined electrospray mass spectrometry, traveling-wave ion mobility and molecular modeling study
4922013Bromfield SM, Barnard A, Posocco P, Fermeglia M, Pricl S, Smith DK2013;135(8):2911–4.Journal of the American Chemical SocietyLink to PDF DocumentMallard Blue – A High-Affinity Selective Heparin Sensor which Operates in Highly-Competitive Media
5072013Bozzi F, Conca E, laurini E, Posocco P, Lo Sardo A, Jocollè G, Sanfilippo R, Gronchi A, Perrone F, Tamborini E., Pelosi G, Pierotti MA, Maestro R, Pricl S, Pilotti S.2013;93(11):1232-40.Laboratory InvestigationIn vitro and in silico studies of MDM2/MDMX isoforms predict Nutilin-3A sensitivity in well/de-differentiated liposarcomas
5142013Tanis I., Karatasos K., Posocco P., Laurini E., Pricl S.2013;331-332:34–42.Macromolecular SymposiaComplexes between poly(amido amine) dendrimers and poly(methacrlyic acid): insight from molecular dynamics simulations
4962013Conca E, Miranda C, Dal Col V, Fumagalli E, Pelosi G, Mazzoni M, Fermeglia M, Laurini E, Pierotti MA, Pilotti S, Greco A, Pricl S, Tamborini E.2013;7(4):756-62.Molecular OncologyAre two better than one? A novel double-mutant KIT in GIST that responds to Imatinib
5042013Laurini E, Posocco P, Fermeglia M, Gibbons DL, Quintás-Cardama A, Pricl S.2013;7(5):968-75. Molecular OncologyThrough the open door: Preferential binding of dasatinib to the active form of BCR-ABL unveiled by in silico experiments
5052013Posocco P, Liu X, Laurini E, Marson D, Chen C, Liu C, Fermeglia M, Rocchi P, Pricl S, Peng L.2013;10(8):3262-73. Molecular PharmaceuticsImpact of siRNA overhangs for dendrimer-mediated siRNA delivery and gene silencing
4972013Welsh DJ, Posocco P, Pricl S, Smith DK.2013;11(19):3177-86.Organic & Biomolecular ChemistryLink to PDF DocumentSelf-assembled multivalent RGD-peptide arrays – morphological control and integrin binding
5092013X. Liu, Y. Wang, E. Laurini, P. Posocco, H. Chen, F. Ziarelli, A. Janicki, F. Qu,M. Fermeglia, S.Pricl, C.-C. Zhang. L.Peng 2013,15(18):4662-5. Organic LettersLink to PDF DocumentStructural requirements of 2‑oxoglutaricacid analogues to mimic its signaling function
5122013Ottaviani M.F., Cangiotti M., Fattori A., Coppola C., Posocco P., Laurini E., Liu X., Liu C., Fermeglia M., Peng L., Pricl S.2014;16(2):685-94.Physical Chemistry Chemical PhysicsCopper(ii) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach
4902013Posel Z., Posocco P., Fermeglia M., Lisal M., Pricl S.2013;9:2936-46. Soft MatterModeling hierarchically structured nanoparticle/diblock copolymer systems
4672012Nieto DR, Santese F, Toth R, Posocco P, Pricl S, Fermeglia M2012, 4 (6), 2855–2859.ACS Applied Materials and InterfacesLink to PDF DocumentSimple, Fast, and Accurate In silico Estimations of Contact Angle, Surface Tension, and Work of Adhesion of Water and Oil Nanodroplets on Amorphous Polypropylene Surfaces.
4792012Posocco P, Gentilini C, Bidoggia S, Pace A, Franchi P, Lucarini M, Fermeglia M, Pricl S, Pasquato L.2012, 6(8):7243-53.ACS NanoLink to PDF DocumentSelf-Organization of Mixtures of Fluorocarbon and Hydrocarbon Amphiphilic Thiolates on the Surface of Gold Nanoparticles.
4742012Gibbons DL, Pricl S, Kantarjian H, Cortes J, Quintás-Cardama A.2012;118:293-9.CancerLink to PDF DocumentThe rise and fall of gatekeeper mutations? The BCR-ABL1 T315I paradigm
4772012Yi Xia, Stephane Viel, Yang Wang, Fabio Ziarelli, Erik Laurini, Paola Posocco, Maurizio Fermeglia, Fanqi Qu, Sabrina Pricl, Ling Peng2012;48(36):4284-6.Chemical CommunicationsRationalizing the F...S Interaction Discovered within a Tetrafluorophenylazido-containing Bola-Phospholipid
4842012Posocco P, Laurini E, Col VD, Marson D, Karatasos K, Fermeglia M, Pricl S.2012;19:5062-87.Current Medicinal ChemistryLink to PDF DocumentTell Me Something I Do Not Know. Multiscale Molecular Modeling of Dendrimer/Dendron Organization and Self-Assembly In Gene Therapy.
4612012Toth R., Santese F., Pereira S.P., Romero-Nieto D., Pricl S., Fermeglia M., Posocco P.2012, 22, 5398-5409.Journal of Materials ChemistryLink to PDF DocumentSize and shape matter! A multiscale molecular simulation approach to polymer nanocomposites
4782012Meyer C, Schepmann D, Yanagisawa S, Yamaguchi J, Dal Col V, Laurini E, Itami K, Pricl S, Wünsch B2012;55(18):8047–65.Journal of Medicinal ChemistryPd-catalyzed direct C-H bond functionalization of spirocyclic sigma-1 ligands: generation of a pharmacophore model and analysis of reverse binding mode by docking into a 3D homology model of the sigma-1 receptor.
4692012Karatasos K, Posocco P, Laurini E, Pricl S.2012, 12(2):225-40.Macromolecular BiosciencePoly(amidoamine)-based Dendrimer/siRNA Complexation Studied by Computer Simulations: Effects of pH and Generation on Dendrimer Structure and siRNA Binding.
4682012Liu X, Liu C, Laurini E, Posocco P, Pricl S, Qu F, Rocchi P, Peng L.2012;9(3):470-81.Molecular PharmaceuticsLink to PDF DocumentEfficient delivery of sticky siRNA and potent gene silencing in a prostate cancer model using a generation 5 triethanolamine-core PAMAM dendrimer
4872012Laurini E, Marson D, Dal Col V, Fermeglia M, Mamolo MG, Zampieri D, Vio L, Pricl S.2012;9(11):3107-26.Molecular PharmaceuticsAnother brick in the wall. Validation of the σ1 receptor 3D model by computer-assisted design, synthesis, and activity of new σ1 ligands
4762011Erik Laurini, Valentina Dal Col, Maria Grazia Mamolo, Daniele Zampieri, Paola Posocco, Maurizio Fermeglia, Luciano Vio, Sabrina Pricl2011;2:834-839.ACS Medicinal Chemistry LettersLink to PDF DocumentHomology Model and Docking-Based Virtual Screening for Ligands of the sigma 1 Receptor.
4732011Liu X, Wu J, Yammine M, Zhou J, Posocco P, Viel S, Liu C, Ziarelli F, Fermeglia M, Pricl S, Victorero G, Nguyen C, Erbacher P, Behr JP, Peng L.22:2461-73 (2011)Bioconjugate ChemistryLink to PDF DocumentStructurally flexible triethanolamine core PAMAM dendrimers are effective nanovectors for DNA transfection in vitro and in vivo to the mouse thymus
4432011Dileo P., Pricl S., Tamborini E., Negri T., Stacchiotti S., Gronchi A., Posocco P., Laurini E., Coco P., Fumagalli E., Casali P.G., Pilotti S.128:983-90 (2011)International Journal of CancerLink to PDF DocumentImatinib response in two GIST patients carrying two hitherto functionally uncharacterized PDGFRA mutations: An imaging, biochemical and molecular modeling study
4602011Pereira S.P, Scocchi G., Toth R., Posocco P., Romero-Nieto D., Pricl S., Fermeglia M.3:151-176(2011) Journal of Multiscale ModellingLink to PDF DocumentMultiscale modeling of polymer/clay nanocomposites
4712011Barnard A, Posocco P, Pricl S, Calderon M, Haag R, Hwang ME, Shum VW, Pack DW, Smith DK.2011;133:20288-300.Journal of the American Chemical SocietyLink to PDF DocumentDegradable self-assembling dendrons for gene delivery: experimental and theoretical insights into the barriers to cellular uptake.
4572011Jones S..P, Gabrielson N.P., Wong C.H., Chow H.F., Pack D.W., Posocco P., Fermeglia M., Pricl S., Smith D.K.8:416-29 (2011)Molecular PharmaceuticsLink to PDF DocumentHydrophobically Modified Dendrons: Developing Structure-Activity Relationships for DNA Binding and Gene Transfection
4582011Pierotti M., Tamborini E., Negri T., Pricl S., Pilotti S.2011;8:161-170.Nature Reviews Clinical OncologyLink to PDF DocumentTargeted therapy in GIST: in silico modeling for prediction of resistance
4752011Liu X, Chen H, Laurini E, Wang Y, Dal Col V, Posocco P, Ziarelli F, Fermeglia M, Zhang CC, Pricl S, Peng L.2011;13:2924-7.Organic LettersLink to PDF Document2-difluoromethylene-4-methylenepentanoic acid, a paradoxical probe able to mimic the signaling role of 2-oxoglutaric acid in cyanobacteria.
4422010Tonelli M., Simone M., Tasso B., Novelli F., Boido V., Sparatore F., Paglietti G., Pricl S., Giliberti G., Blois S., Ibba C., Sanna G., Loddo R., La Colla P.18:2937-2953 (2010)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntiviral activity of benzimidazole derivatives. II. Antiviral activity of 2-phenylbenzimidazole derivatives
4482010Giliberti G., Ibba C., Marongiu E., Loddo R., Tonelli M., Boido V., Laurini E., Posocco P., Fermeglia M., Pricl S.18:6055-6068 (2010)Bioorganic & Medicinal ChemistryLink to PDF DocumentSynergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase
4362010Tonelli M., Boido V., La Colla P., Loddo R., Posocco P., Paneni M.S., Fermeglia M., Pricl S.18:2304-2316 (2010)Bioorganic & Medicinal ChemistryLink to PDF DocumentPharmacophore modeling, resistant mutant isolation, docking, and MM-PBSA analysis: Combined experimental/computer-assisted approaches to identify new inhibitors of the bovine viral diarrhea virus (BVDV)
4392010Laurini E., Zampieri D., Mamolo M.G., Vio L., Zanette C., Florio C., Posocco P., Fermeglia M., Pricl S.20:2954-2957 (2010)Bioorganic & Medicinal Chemistry LettersLink to PDF DocumentA 3D-Pharmacophore Model for sigma-2 Receptors Based on a Series of Substituted Benzo[d]oxazol-2(3H)-one Derivatives
4462010S. Pricl,D. L. Gibbons,P. Posocco,E. Laurini,M. Fermeglia,H. M. Kantarjian,M. Talpaz,J. Cortes,M. Young,H. Sun,L. F. Peterson,N. Donato,A. Quintas-Cardama116-21:1392-1393 (2010)BloodThe Novel BCR-ABL1 V304D Mutation Induces Pan-Tyrosine Kinase Inhibitor Resistance by a Unique Kinase Lateral Escape Mechanism and Is Associated with Very Poor Prognosis In Patients (PTS) with Chronic Myeloid Leukemia (CML)
4452010Posocco P., Pricl S., Jones S., Barnard A., Smith D.K.1:393-404 (2010)Chemical ScienceLink to PDF DocumentLess is more: multiscale modelling of self-assembling multivalency and its impact on DNA binding and gene delivery
4402010Pavan G.M., Posocco P., Tagliabue A., Maly M., Malek A., Danani A., Ragg E., Catapano C.V., Pricl S.16:7781-7795 (2010)Chemistry - A European JournalLink to PDF DocumentPAMAM Dendrimers for siRNA Delivery: Computational and Experimental Insights
4412010Jones S.P., Pavan G.M., Danani A., Pricl S., Smith D.K.16:4519-4532 (2010)Chemistry - A European JournalLink to PDF DocumentQuantifying the Effect of Surface Ligands on Dendron-DNA Interactions: Insights into Multivalency through a Combined Experimental and Theoretical Approach
4472010Piscitelli F., Posocco P., Toth R., Fermeglia M., Pricl S., Mensitieri G., Lavorgna M.351:108-115 (2010)Journal of Colloid and Interface ScienceLink to PDF DocumentSodium Montmorillonite silylation: unexpected effect of the aminosilane chain length
4492010Posocco P., Posel Z., Fermeglia M., Lisal M., Pricl S.20:10511-10520 (2010)Journal of Materials ChemistryLink to PDF DocumentA molecular simulation approach to the prediction of the morphology of self-assembled nanoparticles in diblock copolymers
4442010Posocco P., Fermeglia M., Pricl S.20:7742-7753 (2010)Journal of Materials ChemistryLink to PDF DocumentMorphology prediction of block copolymers for drug delivery by mesoscale simulations
4352010Pierotti M.A., Negri T., Tamborini E., Perrone F., Pricl S., Pilotti S.4:19-37 (2010)Molecular OncologyLink to PDF DocumentTargeted Therapies: The Rare Cancer Paradigm
3992009Zampieri D., Mamolo M.G., Laurini E., Fermeglia M., Posocco P., Pricl S., Banfi E., Scialino G., Vio, L.17:4693-4707(2009)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations.
4002009Tonelli M., Vazzana I., Tasso B., Boido V., Sparatore F., Fermeglia M., Paneni M.S., Posocco P., Pricl S., La Colla P., Ibba C., Secci B., Collu G., Loddo, R.17:4425-4440(2009)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntiviral and cytotoxic activities of aminoarylazo compounds and aryltriazene derivatives.
3982009Scocchi G,;Posocco P., Handgraaf J.W., Fraaije J.G.E.M., Fermeglia M., Pricl, S.15:7586-7592(2009)Chemistry - A European JournalLink to PDF DocumentA complete multiscale modelling approach for polymer-clay nanocomposites.
4062009Fermeglia M., Pricl S.33:1701-1710 (2009)Computers & Chem.EngLink to PDF DocumentMultiscale molecular modeling in nanostructured material design and process system engineering
4372009Carta A., Pricl S., Piras S., Fermeglia M., La Colla,P., Loddo R.44:5117-5122 (2009)European Journal of Medicinal ChemistryLink to PDF DocumentActivity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants
4252009Pricl S.In "Handbook of Nanophysics", (seven volume set) edited by Klaus D. SattlerPolymer Clay Nanocomposites
3862009Fermeglia M., Pricl S.1: 261-270 (2009)In "IUTAM Symposium on Modelling Nanomaterials and Nanosystems", edited by Pyrz R. and Rauhe J.C., Springer-Verlag, Berlin, D (2009)Link to PDF DocumentMultiscale molecular Mmdelling of dispersion of nanoparticles in polymer systems of industrial interest
4242009Zampieri D., Mamolo M., Laurini E., Florio C., Zanette C., Fermeglia M., Posocco P., Paneni M.S., Pricl S., Vio, L. 52: 5380-5393 (2009)Journal of Medicinal ChemistryLink to PDF DocumentSynthesis, Biological Evaluation and Three-Dimensional in Silico Pharmacophore Model for σ1 Receptor Ligands Based on a Series of Substituted Benzo[d]oxazol-2(3H)-one Derivatives
3662009Negri T., Pavan G.M., Virdis E., Greco A., Fermeglia M., Pricl S., Pierotti M.A., Pilotti S., Tamborini E.101: 194-204 (2009)Journal of National Cancer InstituteLink to PDF DocumentT670X KIT mutations in gastrointestinal stromal tumors: making sense of missense.
4022009Pavan G.M., Danani A., Pricl S., Smith, D.K.131:9686-9694(2009)Journal of the American Chemical SocietyLink to PDF DocumentModeling the multivalent recognition between dendritic molecules and DNA: Understanding how ligand "sacrifice" and screening can enhance binding.
4342009Toth R., Voorn D.-J., Handgraaf J.-W., Fraaije J.G.E.M., Fermeglia M., Pricl S., Posocco P.42:8260-8270 (2009)MacromoleculesLink to PDF DocumentMultiscale computer simulation studies of water-based montmorillonite/poly(ethylene oxide) nanocomposites
4382009Conca E., Negri T., Gronchi A., Fumagalli E., Tamborini E., Pavan G.M., Fermeglia M., Pierotti M. A., Pricl S., Pilotti S.8:2491-2495 (2009)Molecular Cancer TherapeuticsActivate and resist: L576P-KIT in GIST
3932008Fermeglia M., Maly M., Posocco P., Pricl S.54: 265-269 (2008)Advances in Science and TechnologyLink to PDF DocumentMultiscale Molecular Modeling of Hybrid Organic-Inorganic Nanocomposites of Type I and II
3942008Posocco P., Pavan G., Scocchi G., Handgraaf J.W., Malek A., Maly M., Fermeglia M., Fraaije J., Catapano V., Danani A., Pricl S.57: 154-159 (2008)Advances in Science and TechnologyLink to PDF DocumentBase Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents
3682008Mazzei M., Nieddu E., Mielea M., Balbia, A., Ferrone M., Fermeglia M., Mazzei M.T., Pricl S., LaColla P., Marongiu F., Ibba C., Loddo R.16:2591-2605 (2008)Bioorganic & Medicinal ChemistryLink to PDF DocumentActivity of Mannich bases of 7-hydroxycoumarin against Flaviviridae
3872008Tonelli M., Boido V., Canu C., Sparatore A., Sparatore F., Paneni M.S., Fermeglia M., Pricl S., La Colla P., Casula L., Ibba C., Collu D., Loddo R.16: 8446-8465 (2008)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimicrobial and cytotoxic arylazoenamines. Part III: Antiviral activity of selected classes of arylazoenamines.
4262008Angusti A., Manfredini S., Durini E., Ciliberti N., Vertuani S., Solaroli N., Pricl S., Ferrone M., Fermeglia M., Loddo R., Secci B., Visioli A., Sanna T., Collu G., Pezzullo M., La Colla P.56: 423-432 (2008)Chemical and Pharmaceutical BulletinDesign, synthesis and anti flaviviridae activity of N6-, -O- and 5 O-substituted adenine nucleoside analogs
2852008Fermeglia M, Pricl S.5: 135-147 (2008)Enciclopedia degli Idrocarburi - Istituto TreccaniLink to PDF DocumentFonti di dati termofisici: banche dati e metodi predittivi
3952008Fermeglia M., Pricl S.1: 225-242 (2008)In 'Chemical Engineering Greetings to prof. Eliseo Ranzi' edited by M. Dente, AIDIC Milano, 2008Multiscale molecular modeling for the design of nanostructured materials
3612008Maly M., Posocco P., Pricl S., Fermeglia M.47: 5023-5038 (2008)Industrial & Engineering Chemistry ResearchLink to PDF DocumentSelf-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling
3692008Mensitieri G., Larobina D., Guerra G., Venditto V., Fermeglia M., Pricl S.46:8-15 (2008)Journal of Polymer Science, Part B: Polymer PhysicsLink to PDF DocumentChloroform sorption in nanoporous crystalline and amorphous phases of syndiotactic polystyrene.
4012008Carta A., Piras S., Paglietti G., Pricl S., La Colla, P., Busonera B., Loddo, R.4:194-205(2008)Medicinal Chemistry2(3)-Aryl-thio(oxy)-methylquinoxaline derivatives: A new class of P-glycoprotein-mediated drug efflux inhibitors.
3432008Cosoli P., Scocchi G., Pricl S., Fermeglia M.107: 169-179 (2008)Microporous and Mesoporous MaterialsLink to PDF DocumentMany-scale molecular simulation for ABS-MMT nanocomposites: upgrading of industrial scraps
4032008McAuliffe J.C., Wang W.-L., Pavan G.M., Pricl S., Yang D., Chen S.S., Lazar A.J.F., Pollock R.E., Trent J.C.2:161-163(2008)Molecular OncologyUnlucky number 13? Differential effects of KIT exon 13 mutation in gastrointestinal stromal tumors.
3672008Maly M., Posocco P., Fermeglia M., Pricl S34: 1215-1236 (2008)Molecular SimulationLink to PDF DocumentScripting approach in hybrid organic-inorganic condensation simulation: the GPTMS proof-of-concept.
3652008Pricl S., Pavan G.M., Negri T., Fermeglia M., Pierotti M.A., Pilotti S., Tamborini E.xx:xx-xx (2008)OncogeneThe long and winding road of the KIT juxtamembrane (JXM) domain
3712008Cosoli P., Ferrone M., Pricl S., Fermeglia M.145:86-92 (2008)The Chemical Engineering JournalLink to PDF DocumentHydrogen sulphide removal from biogas by zeolite adsorption-part I: GCMC molecular simulations
3722008Cosoli P., Ferrone M., Pricl S., Fermeglia M.145:93-99 (2008)The Chemical Engineering JournalLink to PDF DocumentHydrogen sulphide removal from biogas by zeolite adsorption-part II: a MD simulation
3702007Zampieri D., Mamolo M.G., Vio L., Banfi E., Scialino G., Fermeglia M., Ferrone M., Pricl S.15:7444-7458 (2007)Bioorganic & Medicinal ChemistryLink to PDF DocumentSynthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method.
3372007Carta A., Loriga M., Paglietti G., Ferrone M., Fermeglia M., Pricl S., Sanna T., Ibba C., La Colla P., Loddo R.15: 1914-1927 (2007)Bioorganic & Medicinal ChemistryLink to PDF DocumentDesign, synthesis and preliminary in vitro and in silico antiviral activity of [4,7]phenantrolines and 1-oxo-1,4-dihydro-[4,7]phenantrolines against a single-stranded positive sense RNA genome viruses
3442007Cosoli P., Fermeglia M., Ferrone M., Posocco P., Pricl S., Scocchi G.9: 89-94 (2007)Chemical Engineering TransactionLink to PDF DocumentNew materials from multiscale modelling procedures: properties prediction and customisation of polymeric nanocomposites
3522007Scocchi G., Posocco P., Danani A., Pricl S., Fermeglia M.261:366-374 (2007)Fluid Phase EquilibriaLink to PDF DocumentTo the nanoscale and beyond! Multiscale molecular modelling of polymer-clay nanocomposites
3142007Cosoli P., Ferrone M., Pricl S., Fermeglia M.7: 228-243 (2007)International Journal of Enviromental Technology and managementGrand canonical Monte Carlo simulations for VOCs adsorption in non-polar zeolites
3482007Scocchi G., Posocco P., Fermeglia M., Pricl S.111: 2143-2151 (2007)Journal of Physical Chemistry BLink to PDF DocumentPolymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach
3492007Posocco P., Ferrone M., Fermeglia M., Pricl S.40: 2257-2266 (2007)MacromoleculesLink to PDF DocumentBinding at the core. Computational study of structural and ligand binding properties of naphthiridine based dendrimers
4272007Carta A., Loriga M., Piras S., Paglietti G., Ferrone M., Fermeglia M., Pricl S., La Colla P., Collu G., Sanna T., Loddo R.3: 520-532 (2007)Medicinal ChemistrySynthesis and anti-picornaviridae in vitro activity of a new class of helicase inhibitors the N,N bis[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl] alkyldicarboxamides
3252007Fermeglia M., Pricl S.58:187-199 (2007)Progress in Organic CoatingsLink to PDF DocumentMultiscale modeling for polymer systems of industrial interest
3052006Pricl S., Ferrone M., Cosoli P., Paneni M.S., Fermeglia M., Cosentino C., Amato F., Cheng M.C.C., Ferrari M.53: 79-84 (2006)Advances in Science and TechnologyLink to PDF DocumentRelease of Proteins from Nanochannel Delivery Systems: a Coupled Many-Scale Simulation - Experimental Investigation
3062006Fermeglia M., Ferrone M., Cosoli P., Paneni M.S., Venica R., Sinesi S., Posocco P., Martinelli L.51: 134-139 (2006)Advances in Science and TechnologyLink to PDF DocumentMany-scale simulation of ABS/PC blends for the automotive industry
3132006Toth R., Ferrone M., Miertus S., Chiellini E., Fermeglia M., Pricl S.7: 1714-1719 (2006)BiomacromoleculesLink to PDF DocumentStructure and energetics of biocompatible polymer nanocomposite sistems: a molecular dynamics study
3182006Pricl S., Ferrone M., Fermeglia M., Amato F., Cosentino C., Cheng M.M.C., Walczak R., Ferrari M.8: 277-290 (2006)Biomedical MicrodevicesLink to PDF DocumentMultiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations
3192006Pricl S., Ferrone M., Fermeglia M., Amato F., Cosentino C., Cheng M.M.C., Walczak R., Ferrari M.8: 291-298 (2006)Biomedical MicrodevicesLink to PDF DocumentMultiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model
3382006Fermeglia M., Braiuca P., Gardossi L., Pricl S., Halling P.J.22: 1146-1152 (2006)Biotechnology ProgressLink to PDF DocumentIn Silico Prediction of Medium Effects on Esterification Equilibrium Using the COSMO-RS Method
3122006Scialino G., Banfi E., Zampieri D., Mamolo M., Vio L., Ferrone M., Fermeglia M., Paneni M.S., Pricl S.58: 76-84 (2006)Journal of Antimicrobial ChemoterapyLink to PDF DocumentAntifungal and antimycobacterial activity of new imidazole and triazole derivatives. A combined and computational approach
3392006Pricl S., Tamborini E., Pierotti M., Pilotti S.98: 1583-1584 (2006)Journal of National Cancer InstituteLink to PDF DocumentLetter to the editor: Response of a KIT-Positive Extra-abdominal Fibromatosis to Imatinib Mesylate and KIT Genetic Analysis
3402006Carta A., Loriga G., Pirasa S., Paglietti G., La Colla P., Collu G., Piano M.A., Loddo R., Ferrone M., Fermeglia M., Pricl S.2: 577-589 (2006)Medicinal ChemistryLink to PDF DocumentSynthesis and in vitro evaluation of the anti-viral activity of N-[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl]alkylcarboxamides
3112006Ferrone M., Perrone F., Tamborini E., Paneni M.S., Fermeglia M., Suardi S., Pastore E., Delia D., Pierotti M.A., Pricl S., Pilotti S.5(6):1467-73 (2006)Molecular Cancer TherapeuticsLink to PDF DocumentFunctional analysis and molecular modelling show a preserved wild type activity of p53 C238Y
3002006Tamborini E., Pricl S., Negri T., Lagonigro M.S., Miselli F., Greco A., Gronchi A., Casali P., Ferrone M., Fermeglia M., Pierotti M.A., Pilotti S.25: 6140-6146 (2006)OncogeneLink to PDF DocumentFunctional analyses and Molecular modeling of two c-Kit mutations responsible for Imatinib secondary resistance in GIST patients
3232006Fermeglia M., Cosoli P., Ferrone M., Piccarolo S., Mensitieri G., Pricl S.47:5979-5989 (2006)PolymerLink to PDF DocumentPET/PEN Blends of Industrial Interest as Barrier Materials Part I: Many-Scale Molecular Modeling of PET/PEN Blends.
2862005Mamolo M.G., Zampieri D., Vio L., Fermeglia M., Ferrone M., Pricl S., Scialino G., Banfi E.13: 3797-3809 (2005)Bioorganic & Medicinal ChemistryLink to PDF DocumentAntimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modelling investigations
2822005Tamborini E., Gabanti E., Lagonigro M.S., Negri T., Pricl S., Pierotti M.A., Pilotti S.65: 1115 (2005)Cancer ResearchLink to PDF DocumentKIT/Val654Ala receptor detected in one imatinib-resistant GIST patient.
2932005Pricl S., Ferrone M., Paneni M.S., Fermeglia M.,Tamborini E., Negri T., Lagonigro M.S., Miselli F., Greco A., Pierotti M.A., Pilotti S.11: 9032s (2005)Clinical Cancer ResearchLink to PDF DocumentT670X kit mutations in gastrointestinal stromal tumors: making sense of missense
2542005Fermeglia M, Cudicio A., DeSimon G., Longo G., Pricl S.5:66-79 (2005)Fuel cells: from Fundamentals to SystemsLink to PDF DocumentProcess simulation for molten carbonate fuel cells.
3032005Ferrone M., Pricl S., Fermeglia M., Paneni M.S., Angusti A., Ciliberti N., Buzzoni L., Durini E., Vertuani S., Manfredini S., Loddo R., La Colla P.1: 32-33 (2005)Global Antiviral JournalLink to PDF DocumentThree-dimensional Pharmacophore Modeling of Hindered Nucleoside Analogs (HNAs) as Inhibitors of the Hepatitis C virus NS5B Polymerase
3042005Pricl S., Fermeglia M., Ferrone M., Paneni M.S., Cosoli P., Costi R., Roux A., Artico M., Di Santo R.1: 36-37 (2005)Global Antiviral JournalLink to PDF DocumentNovel Aryl Diketo Acids (ADKs) as Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA-Polymerase: Better Understanding Through Molecular Modeling
3222005Angusti A., Auzzas L., Boido V., Canu C., Carta A., Ciliberti N., Ferrone M., Loddo R., La Colla P., Loriga M., Manfredini S., Mazzei M., Nieddu E., Paglietti G., Paneni M.S., Pricl S., Rassu G., Sparatore F., Tasso B., Vitale G.1: 37-38 (2005)Global Antiviral JournalLink to PDF DocumentNon-nucleoside anti-Flaviviridae agents from different molecular classes: a jointed experimental/modeling effort
2572005Manfredini S., Angusti A., Ciliberti N., Durini E., Vertuani S., Buzzoni L., Coslanich A., Fermeglia M., Ferrone M., Paneni M.S., Pricl S., La Colla P., Sanna G., Cadeddu A., Mura M., Loddo R.[ISBN: 978-0-9754188-1-9]: 279-318 (2005)In "Framing the knowledge of viral hepatitis", edited by Rymond F. Schinasi, IHL Press, Arlington MA, US (2005)Hindered nucleoside analogs as hinibitors of HCV RNA-dependent RNA-polymerase: evolving vistas
2882005Di Santo R., Fermeglia M., Ferrone M., Paneni M.S., Costi R., Artico M., Roux A., Gabriele M., Tardiff K.D., Siddiqui A., Pricl S.48:6304-6314 (2005)Journal of Medicinal ChemistryLink to PDF DocumentA simple but effective three-dimensional chemical feature-based pharmacophore model for diketo acid derivatives as hepatitis C virus RNA-dependent RNA-polymerase inhibitors
2872005Fermeglia M., Ferrone M., Tamborini E., Pricl S.4: 1167-1174 (2005)Molecular Cancer TherapeuticsLink to PDF DocumentTT315I mutated bcr-abl in chronic myeloid leukemia and imatinib: insights from a computational study
2552005Cudicio A., Fermeglia M., Pricl S.Stampato in proprioDynamic model for molten carbonate fuel cells
2792004Coslanich A., Fermeglia M., Ferrone M., Paneni M.S., Pricl S., Martinelli L., Sinesi S.Part A - 42: 61-75 (2004)Advances in Science and TechnologyLink to PDF DocumentDiblock copolymers for the automotive industry: the mesoscopic approach
2352004Mamolo M.G., Zampieri D., Falagiani V., Vio L., Fermeglia M., Ferrone M., Pricl S., Banfi E., Scialino G.5:231-250 (2004)ArkivocLink to PDF DocumentAntifungal and antimycobacterial activity of new N1-[1-aryl-2-(1H-imidazol-1-yl and 1H-1,2,4-triazol-1-yl)-ethylidene]-pyridine-2-carboxamidrazone derivatives
2592004Metullio L., Ferrone M., Coslanich A., Fuchs S., Fermeglia M., Paneni M.S., Pricl S.5:1371-1378 (2004)BiomacromoleculesLink to PDF DocumentPolyamidoamine (yet not PAMAM) Dendrimers as Bioinspired Materials for Drug Delivery: Structure-Activity Relationships by Molecular Simulations
2532004Fermeglia M., Cudicio A., Desimon G., Longo G, Pricl S.4: 391-396 (2004)Chemical Engineering TransactionLink to PDF DocumentSteady state and Dynamic simulation of molten carbonate fuel cells
1862004Frecer, V., Kabelac, M., De Nardi, P., Pricl, S., Miertus, S.22: 209-220 (2004)Journal of Molecular Graphics and ModellingLink to PDF DocumentStructure-based design of inhibitors of NS3 serine protease of hepatitis C virus
2502004Fermeglia M., Ferrone M., Pricl S.30:289-300 (2004)Molecular SimulationLink to PDF DocumentEstimation of the binding energy in random poly (butylene terephtalate-co-thiodiethylene terephtalate) copolyesters / clay nanocomposites via molecular simulation
2582004Toth R., Coslanich A., Ferrone M., Fermeglia M., Pricl S., Miertus S., Chiellini E.45:8075-8083 (2004)PolymerLink to PDF DocumentComputer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
2812004Manfredini S., Angusti A., Veronese A.C, Durini E., Vertuani S., Nalin F., Solaroli N., Ferrone M., Pricl S., Mura M., Piano M.A, Poddesu B., Cadeddu A., La Colla P., Loddo R.76:1007-1015 (2004)Pure and Applied ChemistryLink to PDF DocumentHindered Nucleoside Analogs (HNA) as Antiflaviviridae Agents
2292003Pricl S., Fermeglia M., Ferrone M., Carrion P.1: 32-51 (2003)Annals of The European Academy of SciencesLink to PDF DocumentShape-persistent polyphenylene dendrimers: a computational study
1912003Manfredini S., Solaroli N., Porcu L., Durini E., Angusti A., Vertuani S., Verri A., Spadai S., Focher F., Ferrone M., Pricl, S., De Clercq E., Balzarini J.14: 183-194 (2003)Antiviral Chemistry & ChemotherapyLink to PDF DocumentDesign, Synthesis and Activity of Phosphonoacetic Acid (Ppa) Ester and Amide Bioisosters of Ribofuranosylnucleoside Diphosphates as Potential Ribonucleotide Reductase Inhibitors.
2342003Caliceti P., Salmaso S., Carofiglio T., Fornasier R., Fermeglia M., Ferrone M., Pricl S.14: 899-908 (2003)Bioconjugate ChemistryLink to PDF DocumentSynthesis and physico-chemical characterization of folate-cyclodextrin bioconjugate for active drug delivery
1852003Fermeglia M., Ferrone M., Lodi A., Pricl S.53: 15-44 (2003)Carbohydrate PolymersLink to PDF DocumentHost-guest inclusion complexes between anticancer drugs and beta-cytclodextrin: computational studies.
2302003Pricl S., Fermeglia M., Ferrone M., Asquini A.41: 2269-2283 (2003)CarbonLink to PDF DocumentScaling properties in the molecular structure of three-dimensional, nanosized phenylene-based dendrimers as studied by atomistic molecular dynamics simulations
2022003Fermeglia M., Pricl S., Longo G.17: 69-79 (2003)Chem. Biochem. Eng. Q.Link to PDF DocumentMolecular modelling and process simulation: real possibilities and challenges
1572003Pricl S., Fermeglia M.190:1267-1292 (2003)Chemical Engineering CommunicationsLink to PDF DocumentAtomistic molecular dynamics simulations of gas diffusion and solubility in rubbery amorphous hydrocarbon polymers
1992003Fermeglia M., Ferrone M., Pricl S.212: 315-329 (2003)Fluid Phase EquilibriaLink to PDF DocumentComputer Simulation of nylon/organoclay nanocomposites: prediction of the binding energy
2002003Fermeglia, M., Ferrone,M., Pricl, S.210: 105-116 (2003)Fluid Phase EquilibriaLink to PDF DocumentDevelopment of an all-atoms force field from ab-initio calculations for alterative refrigerants
2392003F. Felluga, G. Pitacco, E. Valentin, A. Coslanich, M. Fermeglia, M. Ferrone, and S. Pricl14: 3385-3399 (2003)Tetrahedron: AsymmetryLink to PDF DocumentStudying enzyme enantioselectivity using combined ab initio and free energy calculations: alfa-chymotrypsin and methyl cis- and trans-5-oxo-2-pentylpirrolidine-3-carboxylates
1752002Fermeglia M., Ferrone M., Pricl S10: 2471-2478 (2002)Bioorganic & Medicinal ChemistryLink to PDF DocumentComputer-aided simulation of a dendrimer with a protoporphyrinic core as potential, novel hemoprotein mimic.
1582002Milocco O., Fermeglia M., Pricl S.199:15-21 (2002)Fluid Phase EquilibriaLink to PDF DocumentPrediction of thermophysical properties of alternative refrigerants by computational chemistry
1982002Felluga, F., Fermeglia, M., Ferrone, M., Pitacco, G., Pricl, S., Valentin, E.85: 4046-4054 (2002)Helvetica Chimica ActaLink to PDF DocumentChemo-Enzymatic Synthesis and Determination of the Absolute Configuration of Both Enantiomers of trans 5-Oxo-2-pentyl-3-pyrolidine Carboxylic acid Precursor of the Aza Analogues of (+) and (-) Methylenolactocin
1922002Fermeglia, M., Pricl, S., de Leeuw, V.Stampato in proprioApplication of Vetere method for the prediction of vapour-liquid equilibria for acqueuos systems
1892002Felluga, F., Fermeglia, M., Ferrone, M., Pitacco, G., Pricl, S., Valentin, E.13: 475-489 (2002)Tetrahedron: AsymmetryLink to PDF DocumentComputational studies on the enantioselectivity of alpha-chymotrypsin towards beta-carbomethoxy-gamma-lactams.
1482001M. Fermeglia, S. Pricl47: 2371-2382 (2001)AIChE JournalLink to PDF DocumentPrediction of Phase Equilibria for Binary Mixtures by Molecular Modeling
1502001M. Fermeglia, S. Pricl, A. Klamt97: 191-194 (2001)AIChE Symposium SeriesPrediction of thermophysical properties of mixtures using molecular simulations based on density functional theory
1772001Fermeglia, M., Ferrone, M., Gelmetti, S., Pricl, S.,55: 19-26 (2001)AIM MagazineLink to PDF DocumentI dendrimeri, un esempio di molecole biotecnologiche.
1472001S. Pricl, M. Fermeglia45: 23-33 (2001)Carbohydrate PolymersLink to PDF DocumentMolecular simulations of host-guest inclusion compounds: an approach to the lactodendrimers case
1762001Torriano, G., Pricl, S.40:204-210 (2001)Rheologica ActaLink to PDF DocumentClear and Pigmented water epoxy systems: a study on the hardening kinetics on the basis of the variations of the viscoelastic moduli.
1492001M. Fermeglia, S.Pricl40: 104-110 (2001)Rheologica ActaLink to PDF DocumentVirtual rheological experiments on linear alkane chains confined between titanium walls
1842001Felluga, F., Pitacco, G., Prodan, M., Pricl, S., Visintin, M., Valentin, E.12: 3241-3249 (2001)Tetrahedron: AsymmetryLink to PDF DocumentA chemoenzymatic approach to the synthesis of enantiomerically pure aza analogues of paraconic acid methyl ester and both enantiomers of methyl beta-proline.
1402000Belloni F., Fermeglia M., Pricl S.25: 53 (2000)Molecular SimulationFrom molecular to process simulation: novel approaches to the prediction of phase equilibria and PVT behaviour based on molecular/quantum mechanics and molecular dynamics simulations.
1442000Blasizza E., Fermeglia M., Pricl S.24: 167 (2000)Molecular SimulationDendrimers as functional materials. A molecular dynamics simulation study of poly(propylene) imine starburst molecules.
1371999Fermeglia M., Pricl S.45: 2619-2627 (1999)AIChE JournalLink to PDF DocumentEquation of state parameters for pure polymers by molecular dynamics simulations.
1961999Grassi, M.;Lapasin, R.;Pricl, S.;173:147-173(1999)Chemical Engineering CommunicationsThe effect of drug dissolution on drug release from swelling polymeric matrices: Mathematical modeling
1101999Fermeglia M., Pricl S.158-160: 49-58 (1999)Fluid Phase EquilibriaLink to PDF DocumentMolecular dynamic simulation of real systems: application to chloro-fluoro-hydrocarbons and polymers.
1291999Pricl S., Fermeglia M.166: 21-37 (1999)Fluid Phase EquilibriaLink to PDF DocumentA novel approach to thermophysical properties prediction in fluid phase equilibria.
1871998Lapasin, R.;Pricl, S.;Sirtori, V.;Casati, D.;27:138-148(1998)Journal of Electronic MaterialsViscoelastic properties of solder pastes
2271997Copetti, G.;Grassi, M.;Lapasin, R.;Pricl, S.;14:951-961(1997)Glycocojugate JournalSynergistic gelation of xanthan gum with locust bean gum: A rheological investigation
2891997Colombo, I.;Grassi, M.;Lapasin, R.;Pricl, S.;47:305-314(1997)Journal of Controlled ReleaseLink to PDF DocumentDetermination of the drug diffusion coefficient in swollen hydrogel polymeric matrices by means of the inverse sectioning method
1971996Grassi, M.;Lapasin, R.;Pricl, S.;29:169-181(1996)Carbohydrate PolymersA study of the rheological behavior of scleroglucan weak gel systems
2511996Grassi, M.;Lapasin, R.;Pricl, S.;Colombo, I.;155:89-112(1996)Chemical Engineering CommunicationsApparent non-Fickian release from a scleroglucan gel matrix
4301996Lapasin, R., Grassi, M., Pricl, S.64:99-106(1996)Chemical Engineering Journal and the Biochemical Engineering JournalLink to PDF DocumentRheological modeling of fractal and dense suspensions
1011996Colombo I., Grassi M., Fermeglia M., Lapasin R., Pricl. S.116: 148-161 (1996)Fluid Phase EquilibriaLink to PDF DocumentModeling phase transitions and sorption desorption kinetics in thermo-sensitive gels for controlled drug delivery systems.
2561996Adrover, A.;Giona, M.;Grassi, M.;Lapasin, R.;Pricl, S.;113:7-20(1996)Journal of Membrane ScienceLink to PDF DocumentControlled release of theophylline from water-swollen scleroglucan matrices
4331995Lapasin R, De Lorenzi L., Pricl S., Torriano G.28: 195-202 (1995)Carbohydrate PolymersFlow properties of hydroxypropyl guar gum and its long-chain hydrophobic derivatives
4291995De Lorenzi, L., Pricl, S., Torriano, G.5:661-671(1995)International Dairy JournalLink to PDF DocumentRheological behaviour of low-fat and full-fat stirred yoghurt
2431995Grassi, M.;Lapasin, R.;Pricl, S.;Colombo, I.;1:364-365(1995)Proceedings of the Controlled Release SocietyAnalysis and modeling of release experiments
4281994Grassi, M., Lapasin, R., Pricl, S., Colombo, I., Adrover, A., Giona, M.1:533-534(1994)Proceedings of the Controlled Release SocietyRelease from a scleroglucan hydrogel matrix
4311992Lapasin, R., Pricl, S., Bertocchi, C., Navarini, L., Cesaro, A., De Philippis, R.17:1-10(1992)Carbohydrate PolymersRheology of culture broths and exopolysaccharide of Cyanospira capsulata at different stages of growth
2521992Lapasin, Romano;Pricl, Sabrina;Tracanelli, Paolo;46:1713-1722(1992)Journal of Applied Polymer ScienceCarboxymethyl starch: A rheological study
4321991Lapasin, R., Pricl, S., Tracanelli, P.14:411-427(1991)Carbohydrate PolymersRheology of hydroxyethyl guar gum derivatives