The MOSE laboratory is active within DI3 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 simulation 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


Efficient delivery of sticky siRNA and potent gene silencing in a prostate cancer model using a generation 5 triethanolamine-core PAMAM dendrimer , Liu X, Liu C, Laurini E, Posocco P, Pricl S, Qu F, Rocchi P, Peng L., Molecular Pharmaceutics, Just Accepted, Publication Date (Web): December 30, 2011 (Article) DOI: 10.1021/mp2006104

Poly(amidoamine)-based Dendrimer/siRNA Complexation Studied by Computer Simulations: Effects of pH and Generation on Dendrimer Structure and siRNA Binding. , Karatasos K, Posocco P, Laurini E, Pricl S., Macromolecular Bioscience, 2011 Dec 6. doi: 10.1002/mabi.201100276. [Epub ahead of print]

The rise and fall of gatekeeper mutations? The BCR-ABL1 T315I paradigm , Gibbons DL, Pricl S, Kantarjian H, Cortes J, Quintás-Cardama A., Cancer, 118:293-9 (2012)

Hydrophobically Modified Dendrons: Developing Structure-Activity Relationships for DNA Binding and Gene Transfection , Jones S..P, Gabrielson N.P., Wong C.H., Chow H.F., Pack D.W., Posocco P., Fermeglia M., Pricl S., Smith D.K., Molecular Pharmaceutics, 8:416-29 (2011)

Targeted therapy in GIST: in silico modeling for prediction of resistance , Pierotti M., Tamborini E., Negri T., Pricl S., Pilotti S., Nature Reviews Clinical Oncology, 8:161-170 (2011)

Degradable self-assembling dendrons for gene delivery: experimental and theoretical insights into the barriers to cellular uptake. , Barnard A, Posocco P, Pricl S, Calderon M, Haag R, Hwang ME, Shum VW, Pack DW, Smith DK., Journal of the American Chemical Society, 133:20288-300 (2011)

Structurally flexible triethanolamine core PAMAM dendrimers are effective nanovectors for DNA transfection in vitro and in vivo to the mouse thymus , Liu 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., Bioconjugate Chemistry, 22:2461-73 (2011)

2-difluoromethylene-4-methylenepentanoic acid, a paradoxical probe able to mimic the signaling role of 2-oxoglutaric acid in cyanobacteria. , Liu X, Chen H, Laurini E, Wang Y, Dal Col V, Posocco P, Ziarelli F, Fermeglia M, Zhang CC, Pricl S, Peng L., Organic Letters, 13:2924-7 (2011)

Homology Model and Docking-Based Virtual Screening for Ligands of the σ1 Receptor , Erik Laurini, Valentina Dal Col, Maria Grazia Mamolo, Daniele Zampieri, Paola Posocco, Maurizio Fermeglia, Luciano Vio, and Sabrina Pricl , ACS Medicinal Chemistry Letters, 2:834–839 (2011)

Morphology prediction of block copolymers for drug delivery by mesoscale simulations , Posocco P., Fermeglia M., Pricl S., Journal of Materials Chemistry, 20:7742-7753 (2010)

View full list of Life Science publications

Material Science: representative publications


Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites , Toth R., Santese F., Pereira S.P., Romero-Nieto D., Pricl S., Fermeglia M., Posocco P., Journal of Materials Chemistry, DOI:10.1039/C2JM15763B, (2012)

Contact angles of water and oil on polymer surfaces by MD simulations , Romero-Nieto D., Santese F., Toth R., Posocco P., Pricl S., Fermeglia M., Journal of Materials Chemistry,

Rationalizing the F…S Interaction Discovered within a Tetrafluorophenylazido-containing Bola-Phospholipid , Yi Xia, Stephane Viel, Yang Wang, Fabio Ziarelli, Erik Laurini, Paola Posocco, Maurizio Fermegli, Fanqi Qu, Sabrina Pricl and Ling Peng, Chemical Communication, 2012, Accepted Manuscript DOI: 10.1039/C2CC18147A

Sodium Montmorillonite silylation: unexpected effect of the aminosilane chain length , Piscitelli F., Posocco P., Toth R., Fermeglia M., Pricl S., Mensitieri G., Lavorgna M., Journal of Colloid and Interface Science, 351:108-115 (2010)

A molecular simulation approach to the prediction of the morphology of self-assembled nanoparticles in diblock copolymers , Posocco P., Posel Z., Fermeglia M., Lisal M., Pricl S., Journal of Materials Chemistry, 20:7742-7753 (2010)

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