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New version of the MOSE portal is on line
Insert at: 10/08/2009
The new revised and extended version of the MOSE portal is on line. It is based on Share Point technology.

Turbomole on Tartaglia
Insert at: 12/08/2009
The quantum chemistry cose Turbomole is availabel on the Tartaglia cluster

Fluidix available
Insert at: 20/08/2009
Fluidix SSW is  installed and available at MOSE

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Laboratorio MOSE
MOSE: The Research Activity   
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

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

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

Process SimulationComputer 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