Publications 2006 KG IPCF

G. Alagona, C. Ghio
The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)
J. Phys. Chem. A 110, 647-659 (2006) Invited contribution to the Special Issue "Donald G. Truhlar Festschrift"
Published Online: Oct. 15, 2005
G. Alagona, C. Ghio
Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration
J. Mol. Struct. (Theochem) 769, 123-134 (2006)
Published Online: May 8, 2006
M. Cavallari, C. Ghio, S. Monti, M. Ferrario, A. Maritan, P. Carloni
Partially Folded States of HIV-1 Protease: Molecular Dynamics Simulations and Ligand Binding
J. Mol. Struct. (Theochem) 769, 111-121 (2006)
Published Online: May 10, 2006
N. N. Khechinashvili, M. V. Fedorov, A. V. Kabanov, S. Monti, C. Ghio, K. Soda
Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization
J. Biomol. Struct. Dyn. 24, 255-262 (2006)

G. Alagona, C. Ghio, S. Monti
A Test Case for Time-Dependent Density Functional Theory Calculations of Electronic Circular Dichroism: 2-Chloro-4-Methoxy-6-[(R)-1-Phenylethylamino]-1,3,5-Triazine
Theor. Chem. Acc. (in press)
Published online: Jan. 5, 2007
A. Di Fenza, G. Alagona, C. Ghio, R. Leonardi, A. Giolitti, A. Madami
Caco-2 Cell Permeability Modelling: a Neural Network Coupled Genetic Algorithm Approach
J. Comput. Aided Mol. Des. (in press)