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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 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

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 ninding energies at atomistic level (MD and MC) and mesoscale structures at nanoscale level.

Monthly highlights

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 Life Science: current year publications

Anticancer drug delivery systems based on specific interactions between albumin and polyglicerol , Beiranvand Z, Bani F, Kakanejadifard A, Laurini E, Fermeglia M, Pricl S, Adeli M., RSC Advances, 2016; 6:11266-11277.
Structure and binding thermodynamics of viologen-phosphorous dendrimers to human serum albumin: a combined computational/experimental investigation. , E. Laurini, D. Marson, P. Posocco, M. Fermeglia, S. Pricl, Fluid Phase Equilibria, 2016; 422:18-31
Mastering Dendrimer Self-Assembly for Effi cient siRNA Delivery: From Conceptual Design to In Vivo Effi cient Gene Silencing , Chen 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., Small, 2016; 12:3667-3676
A combined in silico/in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems , A. 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. Loddo, European Journal of Medicinal Chemistry, 2016;117: 321-334
Computer-assisted design, synthesis, binding and cytotoxicity assessments of new 1-(4-(aryl(methyl)amino)butyl)-heterocyclic sigma 1 ligands , Zampieri, Daniele; Vio, Luciano; Fermeglia, Maurizio; Pricl, Sabrina; Wünsch, Bernhard; Schepmann, Dirk; Romano, Maurizio; Mamolo, Maria Grazia; Laurini, Erik, European Journal of Medicinal Chemistry, 2016; 121:712-726
Electrostatic binding of polyanions using self-assembled multivalent (SAMul) ligand displays – structure–activity effects on DNA/heparin binding , Fechner, LE; Albanyan, B; Vieira, VMP; Laurini, E; Posocco, P; Pricl, S; Smith, DK, Chemical Science, 2016; 7:4653-4659
Rigidity versus flexibility: is this an issue in S1 (sigma-1) receptor ligand affinity and activity? , Weber, Frauke; Brune, Stefanie; Börgel, Frederik; Korpis, Katharina; Lange, Carsten; Bednarski, Patrick J; Laurini, Erik; Fermeglia, Maurizio; Pricl, Sabrina; Schepmann, Dirk; Wünsch, Bernhard, Journal of Medicinal Chemistry, 2016; 59:5505-5519
Chiral recognition at self-assembled multivalent (SAMul) nanoscale interfaces – enantioselectivity in polyanion binding , Chan, Ching W.; Laurini, Erik; Posocco, Paola; Pricl, Sabrina; Smith, David K., Chemical Communications, 2016; 52:10540-10543
New neurogenic lipoic-based hybrids as innovative Alzheimer’s drugs with σ-1 agonism and β-secretase inhibition , Estrada, Martín; Pérez, Concepción; Soriano, Elena; Laurini, Erik; Romano, Maurizio; Pricl, Sabrina; García, José A Morales; Pérez-Castillo, Ana; Rodríguez-Franco, María Isabel, Future Medicinal Chemistry, 2016; 8:1191-1207
View full list of Life Science publications

 Material Science: current year publications

Interfacial tension of oil/water emulsions with mixed non-ionic surfactants: comparison between experiments and molecular simulations , Posocco P, Perazzo A, Preziosi V, Laurini E, Pricl S, Guido S., RSC Advances, 2016; 6:4723-4729.
Life Cycle Analysis applied to acrylic acid production process with different fuels for steam generation , Petrescu L., Fermeglia M., Cormos C-C, Journal of Cleaner Production, 2016; 133: 294-303
Highly grafted polystyrene/polyvinylpyridine polymer gold nanoparticles in a good solvent: effects of chain length and composition , Z. Posel, P. Posocco, M. Lısal, M. Fermeglia, S. Pricl, Soft Matter, 2016; 12:3600-3611
MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes , Laurini, Erik; Posocco, Paola; Fermeglia, Maurizio; Pricl, Sabrina, Journal of Computational Science, 2016; 15:24-33
Combined Mesoscale/Experimental Study of Selective Placement of Magnetic Nanoparticles in Diblock Copolymer Films via Solvent Vapor Annealing , Posocco, P.; Hassan, Y. Mohamed; Barandiaran, I.; Kortaberria, G.; Pricl, S.; Fermeglia, M., Journal of Physical Chemistry. C , 2106; 120:7403-7411
Patchy and Janus Nanoparticles by Self-Organization of Mixtures of Fluorinated and Hydrogenated Alkanethiolates on the Surface of a Gold Core , Şologan, Maria; Marson, Domenico; Polizzi, Stefano; Pengo, Paolo; Boccardo, Silvia; Pricl, Sabrina; Posocco, Paola; Pasquato, Lucia, ACS Nano, 2016; 10:9316-9325
View full list of Material Science publications
The MOSE Laboratory - University of Trieste - Piazzale Europa 1 - 34127 Trieste - ITALY
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