The MOSE laboratory is active within DICAMP since 1995 and deals with theory, simulation and modeling in three different areas: process simulation, material science and 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.

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.

Environment & Processes

Computer simualtion for the development and/or intensifacion of processes for the conversion of available raw materials into valuable products, with the goal of optimizing the environmetnal impact, energy efficiency and safety.

Life Science: representative publications


T670X KIT mutations in gastrointestinal stromal tumors: making sense of missense. , Negri T., Pavan G.M., Virdis E., Greco A., Fermeglia M., Pricl S., Pierotti M.A., Pilotti S., Tamborini E., Journal of National Cancer Institute, 101: 194-204 (2009)

Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations. , Zampieri D., Mamolo M.G., Laurini E., Fermeglia M., Posocco P., Pricl S., Banfi E., Scialino G., Vio, L., Bioorganic & Medicinal Chemistry, 17:4693-4707(2009)

Modeling the multivalent recognition between dendritic molecules and DNA: Understanding how ligand "sacrifice" and screening can enhance binding. , Pavan G.M., Danani A., Pricl S., Smith, D.K., Journal of the American Chemical Society, 131:9686-9694(2009)

Synthesis, 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 , Zampieri D., Mamolo M., Laurini E., Florio C., Zanette C., Fermeglia M., Posocco P., Paneni M.S., Pricl S., Vio, L., Journal of Medicinal Chemistry, 52: 5380-5393 (2009)

Activity of Mannich bases of 7-hydroxycoumarin against Flaviviridae , Mazzei M., Nieddu E., Mielea M., Balbia, A., Ferrone M., Fermeglia M., Mazzei M.T., Pricl S., LaColla P., Marongiu F., Ibba C., Loddo R., Bioorganic & Medicinal Chemistry, 16:2591-2605 (2008)

2(3)-Aryl-thio(oxy)-methylquinoxaline derivatives: A new class of P-glycoprotein-mediated drug efflux inhibitors. , Carta A., Piras S., Paglietti G., Pricl S., La Colla, P., Busonera B., Loddo, R., Medicinal Chemistry, 4:194-205(2008)

Unlucky number 13? Differential effects of KIT exon 13 mutation in gastrointestinal stromal tumors. , McAuliffe 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., Molecular Oncology, 2:161-163(2008)

View full list of Life Science publications

Material Science: representative publications


Multiscale molecular Mmdelling of dispersion of nanoparticles in polymer systems of industrial interest , Fermeglia M., Pricl S., In "IUTAM Symposium on Modelling Nanomaterials and Nanosystems", edited by Pyrz R. and Rauhe J.C., Springer-Verlag, Berlin, D (2009), 1: 261-270 (2009)

Multiscale molecular Mmdelling of dispersion of nanoparticles in polymer systems of industrial interest , Fermeglia M., Pricl S., IUTAM Symposium on Modelling Nanomaterials and Nanosystems, Aalborg, D, 1: 261-270 (2009)

A complete multiscale modelling approach for polymer-clay nanocomposites. , Scocchi G,;Posocco P., Handgraaf J.W., Fraaije J.G.E.M., Fermeglia M., Pricl, S., Chemistry - A European Journal, 15:7586-7592(2009)

Multiscale molecular modeling in nanostructured material design and process system engineering , Fermeglia M., Pricl S., Computers & Chem.Eng, 33:1701-1710 (2009)

Many-scale molecular simulation for ABS-MMT nanocomposites: upgrading of industrial scraps , Cosoli P., Scocchi G., Pricl S., Fermeglia M., Microporous and Mesoporous Materials, 107: 169-179 (2008)

Self-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling , Maly M., Posocco P., Pricl S., Fermeglia M., Industrial & Engineering Chemistry Research, 47: 5023-5038 (2008)

Polymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach , Scocchi G., Posocco P., Fermeglia M., Pricl S., Journal of Physical Chemistry B, 111: 2143-2151 (2007)

View full list of Material Science publications

Environment & Processes: representative publications


Computer aided design for sustainable industrial processes: specific tools and applications , Fermeglia M., Longo G., Toma L., AIChE Journal, 55: 1065-1078 (2009)

Hydrogen Technology: Environmental Scope , Fermeglia M, In "Hydrogen Technology", edited by Aline Leon, Springer-Verlag, Berlin, D (2008), 1: 637-654 (2008)

Steady state dimulation of energy production from biomass by molten carbonate fuel cells. , Donolo G., De Simon G., Fermeglia M., Journal of Power Sources, 158: 1282-1289 (2006)

Simulation of Process for Electrical Energy Production basen on Molten Carbonate Fuel Cells , De Simon G., Parodi F., Fermeglia M., Journal of Power Sources, 115: 210-218 (2003)

View full list of Environment and Processes publications

The MOSE Laboratory - University of Trieste - Piazzale Europa 1 - 34127 Trieste - ITALY
Office: +390405583750 - Lab: +390405583754 - Fax: +39040569823 - email: mauf@dicamp.units.it