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Multiscale Molecular Modeling
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Laboratorio MOSE
MOSE: The Research Activity   
The MOSE laboratory is active within the Department of Engineering and Architecture (DEA)  since 1995 and deals with theory, simulation, modeling, and experiment in the areas of materials and life science.

 Life Science

Life Science
Life Science
Molecular modeling in the field of life sciences including techniques and methods for drug design, for virus inhibition and development of new molecular assembly for the bioscience, the development of new drugs, the understanding of physical chemistry and thermodynamics in physiological processes.

 Materials Science

Materials Science
Material Science Multiscale molecular modeling in the field of material science, spanning from quantum mechanics to micro finite elements. Message passing integrated techniques allow the determination of binding energies at atomistic level (MD and MC) and mesoscale structures at nanoscale level.

Monthly highlights

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 Life Science: current year publications

Mallard Blue binding to heparin, its SDS micelle-driven de- complexation, and interaction with human serum albumin: A combined experimental/modeling investigation , Marson D,. Laurini E., Fermeglia M., Smith D.K., Pricl S., Fluid Phase Equilibria, 2018; DOI
Quinoxaline derivatives as new inhibitors of coxsackievirus B5 , Carta 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., European Journal of Medicinal Chemistry, 2018;
Mitochondrial dysfunction induced by a SH2 domain-targeting STAT3 inhibitor leads to metabolic synthetic lethality in cancer cells , Genini D, Brambilla L, Laurini E, Merulla J, Civenni G, Pandit S, D'Antuono R, Perez L, Levy DE, Pricl S, Carbone GM, Catapano CV, Proceedings of the National Academy of Science (PNAS), 2017; 114, e4924-e4933
Thiazole-based sigma-1 receptor ligands: Diversity by late-stage C-H arylation of thiazoles, structure affinity and selectivity relationships and molecular interactions , Wünsch B, Kokornaczyk A, Schepmann D, Yamaguchi J, Itami K, Laurini E, Fermeglia M, Pricl S, ChemMedChem, 2017; 12, 1070-1080
β-catenin in desmoid-type fibromatosis: deep insights on the role of T41A and S45F mutations on protein structure and gene expression , Colombo 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 F, Molecular Oncology, 2017; 11, 1495-1507
Targeting Hsp27/eIF4E interaction with phenazine compound: a promising alternative for castration-resistant prostate cancer treatment , Andrieu C, Ziouziou H, Laurini E, Karaki S, Baylot V, Fermeglia M, Dusetti N, Camplo M, Siri O, Pricl S, Katsogiannou M, Rocchi P, Oncotarget, 2017; 8,77317-77329
Molecular and functional characterization of a new 3’ end KIT juxtamembrane deletion in a duodenal GIST treated with neoadjuvant Imatinib , Perfetti V, Laurini E, Aulic S, Fermeglia M, Riboni R, Lucioni M, Dallera E, Delfanti S, Pugliese L, Latteri FS, Pietrabissa A, Pricl S, Oncotarget, 2017; 8:56158-56167
Morphological control of self-assembled multivalent (SAMul) heparin binding in highly competitive media , Rodrigo AC, Bromfield SM, Laurini E, Posocco P, Pricl S, Smith DK, Chemical Communications, 2017;53(47):6335-6338
Self-assembled multivalent (SAMul) polyanion binding-impact of hydrophobic modifications in the micellar core on DNA and heparin binding at the peripheral cationic ligands , Albanyan B, Laurini E, Posocco P, Pricl S, Smith DK, Chemistry - A European Journal, 2017;23(26):6391-6397
Fluorinated PET tracers for molecular imaging of σ1 receptors in the central nervous system , Weber F, Brust P, Laurini E, Pricl S, Wünsch B, Advances in Experimental Medicine and Biology, 2017;964:31-48
Emergence of highly-ordered hierarchical nanoscale aggregates on electrostatic binding of self-assembled multivalent (SAMul) cationic micelles with polyanionic heparin , Vieira VMP, Liljeström V, Posocco P, Laurini E, Pricl S, Kostiainen MA, Smith DK, Journal of Materials Chemistry, B, 2017;5(2):341-347
3D homolgy model of sigma 1 receptor , Laurini E, Marson D, Fermeglia M, Pricl S, In "Handbook of experimental Pharmacology", eds. F.J Kim and G.W. Pasternak, Springer 2017, 2017; 244,27-50
Effect of buffer at nanoscale molecular recognition interfaces - electrostatic binding of biological polyanions , Rodrigo A.C., Laurini E., Vieira V.M.P., Pricl S., Smith D.K. , Chemical Communications, 2017;53,11580-11583
Triazolopyridinyl-acrylonitrile derivatives as antimicrotubule agents: Synthesis, in vitro and in silico characterization of antiproliferative activity, inhibition of tubulin polymerization and binding thermodynamics , Briguglio I., Laurini E., Pirisi M.A., Piras S., Corona P., Fermeglia M., Pricl S., Carta A., European Journal of Medicinal Chemistry, 2017;141,460-472
Exploring the Shape Influence on Melting Temperature, Enthalpy, and Solubility of Organic Drug Nanocrystals by a Thermodynamic Model , Chiarappa G., Piccolo A., Colombo I., Hasa D., Voinovich D., Moneghini M., Grassi G., Farra R., Abrami M., Posocco P., Pricl S., Grassi M., Crystal Growth & Design, 2017;17, 4072-4083
View full list of Life Science publications

 Material Science: current year publications

Materials by design: multiscale molecular modelling for the design of nanostructured membranes , Laurini E., Fermeglia, M., Pricl S. , In "Membrane Engineering for the Treatment of Gases ", Drioli E., Barbieri G., Brunetti A. (eds), RCS, 2017, Vol.1, 2nd Ed., 2018; 1, 28-49
Bridging the gap across scales: coupling CFD and MD/GCMC in polyurethane foam simulations , Karimi M, Marchisio D, Laurini E., Fermeglia M. Pricl S., Chemical Eng. Science, 2018;178, 39-47
Multimodel approach for accurate determination of industry-drivenproperties for Polymer Nanocomposite Materials. , Laurini E., Marson D., Fermeglia M., Pricl S. , Journal of Computational Science, 2018; 26, 28-38
Mix and match: coassembly of amphiphilic dendrimers and phospholipids creates robust, modular, and controllable interfaces , Hinman SS, Ruiz CJ, Cao Y, Ma MC, Tang J, Laurini E, Posocco P, Giorgio S, Pricl S, Peng L, Cheng Q, ACS Applied Materials and Interfaces, 2017;9(1):1029-1035
Multi-scale modelling of heat transfer in polyurethane foams , Ferkl P., Toulec M., Laurini E., Pricl S., Fermeglia M., Aufarth S., Eling B., Settels V., Kosek J., Chemical Eng. Science, 2017, 172, 323-334
Multiscale molecular modeling of clay-polymer nanocomposites , Laurini E, Posocco P, Fermeglia M, Pricl S, In "Clay-polymer nanocomposites. Morphology, structure, properties and applications", Jlassi K, Chehimi MM, Thomas S (eds.), Elsevier Ltd, 2017 , 2017; 3, 83-112
Gold nanoparticles with patterned surface monolayers for nanomedicine: current perspectives , Pengo P., Sologan M., Pasquato L., Guida F., Pacor S., Tossi A., Stellacci F., Marson D., Boccardo S., Pricl S., Posocco P., European Biophysics Journal, 2017;46, 749-771
View full list of Material Science publications
The MOSE Laboratory - University of Trieste - Piazzale Europa 1 - 34127 Trieste - ITALY
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