Sfoglia per Autore
Simple, intuitive calculations of free energy of binding for protein-ligand complexes: 1 Models without explicit constrained water
2002-01-01 Cozzini, Pietro; Fornabaio, M.; Marabotti, ANNA CLAUDIA; Abraham, D. J.; Kellogg, K. E.; Mozzarelli, Andrea
Molecular and functional study of new molecules showing biological activity physico-chemical characterization of the solutions of newly sinthesized “gemini” cationic surfactants suitable as vectors in gene therapy
2002-01-01 Fisicaro, Emilia; Compari, Carlotta; Cozzini, Pietro; Viscardi, G.; Quagliotto, P.
Hydrazones of 1,2-benzisothiazole hydrazides: synthesis, antimicrobial activity and QSAR investigations
2002-01-01 Vicini, Paola; Zani, Franca; Cozzini, Pietro; I., Doytchinova
Molecular and Functional Study of New Biologically Active Molecules, Potentially Useful as Non Viral Vectors in Gene Therapy
2003-01-01 Fisicaro, Emilia; Compari, Carlotta; Viscardi, G.; Quagliotto, P.; Santamato, E.; Santoro, C.; Cozzini, Pietro
From LogP to computational titration: using a natural force field to predict binding affinity of protein-ligand complexes
2003-01-01 Cozzini, Pietro; Fornabaio, M.; Spyrakis, Francesca; Kellogg, G. E.; Mozzarelli, Andrea
Simple, intuitive calculations of free energy of binding for protein-ligand complexe: I1. Computational titration and pH effects in molecular models of Neuraminidase-inhibitor complexes
2003-01-01 M., Fornabaio; Cozzini, Pietro; Mozzarelli, Andrea; D. J., Abraham; AND G. E., Kellogg
Docking new ligands having in hand poor experimental data. Estrogen receptor as a case study
2004-01-01 Cozzini, Pietro; Dottorini, T.
Computational study of the role of bridging water molecules in the energetics of protein-ligand binding
2004-01-01 M., Fornabaio; Cozzini, Pietro; Spyrakis, Francesca; Mozzarelli, Andrea; D. J., Abraham; G. E., Kellogg
Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods
2004-01-01 Cozzini, Pietro; M., Fornabaio; A., Marabotti; D. J., Abraham; G. E., Kellogg; Mozzarelli, Andrea
Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study
2004-01-01 Cozzini, P.; Dottorini, T.
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex
2004-01-01 Spyrakis, Francesca; Fornabaio, M; Cozzini, Pietro; Mozzarelli, Andrea; Abraham, Dj; Kellogg, Ge
Getting it right. Modeling of pH, Solvent and “Nearly” Everything Else in Virtual Screening of Biological Targets
2004-01-01 G. E., Kellogg; M., Fornabaio; Spyrakis, Francesca; Lodola, Alessio; Cozzini, Pietro; Mozzarelli, Andrea; D. J., Abraham
Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods
2004-01-01 Cozzini, Pietro; M., Fornabaio; A., Marabotti; D. J., Abraham; G. E., Kellogg; Mozzarelli, Andrea
Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. Including the Free Energy Contribution of Structural Water Molecules
2004-01-01 Fornabaio, M; Spyrakis, Francesca; Mozzarelli, Andrea; Cozzini, Pietro; Abraham, Dj; Kellogg, G. E.
Understanding protein-ligand interactions and binding free energy with an empirical solvation-based model
2005-01-01 G. E., Kellogg; M., Fornabaio; Cozzini, Pietro; Mozzarelli, Andrea; Spyrakis, Francesca; D. J., Abraham
Evaluating docking methods with a hydropathic scoring function
2006-01-01 M., Fornabaio; Spyrakis, Francesca; C., Calò; A., Amadasi; A., Tripathi; Cozzini, Pietro; Mozzarelli, Andrea; G. E., Kellogg
Water: how to evaluate its contribution in protein-ligand interactions
2006-01-01 Cozzini, Pietro; M., Fornabaio; Mozzarelli, Andrea; Spyrakis, Francesca; G. E. KELLOGG, D. J. ABRAHAM
Tools for Building a Comprehensive Modeling System for Virtual Screening under Real Biological Conditions: The Computational Titration Algorithm
2006-01-01 G. E., Kellogg; M., Fornabaio; D. L., Chen; D. J., Abraham; Spyrakis, Francesca; Cozzini, Pietro; Mozzarelli, Andrea
Probing the binding of ligands to estrogen receptor using an empirical system
2006-01-01 T., Dottorini; Cozzini, Pietro
Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit
2006-01-01 Spyrakis, Francesca; Raboni, Samanta; Cozzini, Pietro; Bettati, Stefano; Mozzarelli, Andrea
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