Sfoglia per Autore
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
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
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
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
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
Geminate rebinding in R state hemoglobin: kinetic and computational evidence for multiple hydrophobic pockets
2005-01-01 Sottini, Silvia; Abbruzzetti, Stefania; Spyrakis, Francesca; Bettati, Stefano; Ronda, Luca; Mozzarelli, Andrea; Viappiani, Cristiano
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
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
Mapping the Energetics of Water-Protein and Water-Ligand Interactions with the "Natural" HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules
2006-01-01 Amadasi, A; Spyrakis, Francesca; Cozzini, Pietro; Abraham, Dj; Kellogg, Ge; Mozzarelli, Andrea
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
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
Complexity in modeling and understanding protonation states: computational titration of HIV-1 protease inhibitor complexes
2007-01-01 A., Tripathi; M., Fornabaio; Spyrakis, Francesca; Mozzarelli, Andrea; Cozzini, Pietro; Ge, Kellogg
Energetics of the protein-DNA-water interaction
2007-01-01 Spyrakis, F; Cozzini, P; Bertoli, C; Marabotti, A; Kellogg, Ge; Mozzarelli, A.
A fast empirical scoring method for docking and virtual screening
2007-01-01 Cozzini, Pietro; Spyrakis, Francesca; A., Amadasi; Mozzarelli, Andrea; G. E., Kellogg
Ligand migration in non symbiotic hemoglobin AHb1 from Arabidopsis thaliana
2007-01-01 Abbruzzetti, S.; Grandi, E.; Bruno, S.; Faggiano, S.; Spyrakis, F.; Mozzarelli, A.; Cacciatori, E.; Dominici, P.; Viappiani, C.
Different roles of protein dynamics and ligand migration in non-symbiotic hemoglobins AHb1 and AHb2 from Arabidopsis thaliana
2007-01-01 Bruno, Stefano; Faggiano, Serena; Spyrakis, Francesca; Mozzarelli, Andrea; Elena, Cacciatori; Paola, Dominici; Elena, Grandi; Abbruzzetti, Stefania; Viappiani, Cristiano
The consequences of scoring docked ligand conformations using free energy correlations
2007-01-01 Spyrakis, Francesca; Amadasi, A; Fornabaio, M; Abraham, Dj; Mozzarelli, Andrea; Kellogg, Ge; Cozzini, Pietro
The Reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is Controlled by the Distal HisE7 and Internal Hydrophobic Cavities
2007-01-01 Bruno, Stefano; Faggiano, Serena; Spyrakis, Francesca; Mozzarelli, Andrea; Abbruzzetti, Stefania; Grandi, Elena; Viappiani, Cristiano; Feis, A; Mackowiak, S; Smulevich, G; Cacciatori, E; Dominici, P.
Scoring functions for virtual screening
2007-01-01 Spyrakis, Francesca; Kellogg, G. E.; Amadasi, A; Cozzini, Pietro
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
From LogP to computational titration: using a natural force field to predict binding affinity of protein-ligand complexes | 1-gen-2003 | Cozzini, Pietro; Fornabaio, M.; Spyrakis, Francesca; Kellogg, G. E.; Mozzarelli, Andrea | |
Getting it right. Modeling of pH, Solvent and “Nearly” Everything Else in Virtual Screening of Biological Targets | 1-gen-2004 | G. E., Kellogg; M., Fornabaio; Spyrakis, Francesca; Lodola, Alessio; Cozzini, Pietro; Mozzarelli, Andrea; D. J., Abraham | |
Computational study of the role of bridging water molecules in the energetics of protein-ligand binding | 1-gen-2004 | M., Fornabaio; Cozzini, Pietro; Spyrakis, Francesca; Mozzarelli, Andrea; D. J., Abraham; G. E., Kellogg | |
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex | 1-gen-2004 | Spyrakis, Francesca; Fornabaio, M; Cozzini, Pietro; Mozzarelli, Andrea; Abraham, Dj; Kellogg, Ge | |
Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. Including the Free Energy Contribution of Structural Water Molecules | 1-gen-2004 | 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 | 1-gen-2005 | G. E., Kellogg; M., Fornabaio; Cozzini, Pietro; Mozzarelli, Andrea; Spyrakis, Francesca; D. J., Abraham | |
Geminate rebinding in R state hemoglobin: kinetic and computational evidence for multiple hydrophobic pockets | 1-gen-2005 | Sottini, Silvia; Abbruzzetti, Stefania; Spyrakis, Francesca; Bettati, Stefano; Ronda, Luca; Mozzarelli, Andrea; Viappiani, Cristiano | |
Evaluating docking methods with a hydropathic scoring function | 1-gen-2006 | M., Fornabaio; Spyrakis, Francesca; C., Calò; A., Amadasi; A., Tripathi; Cozzini, Pietro; Mozzarelli, Andrea; G. E., Kellogg | |
Tools for Building a Comprehensive Modeling System for Virtual Screening under Real Biological Conditions: The Computational Titration Algorithm | 1-gen-2006 | G. E., Kellogg; M., Fornabaio; D. L., Chen; D. J., Abraham; Spyrakis, Francesca; Cozzini, Pietro; Mozzarelli, Andrea | |
Mapping the Energetics of Water-Protein and Water-Ligand Interactions with the "Natural" HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules | 1-gen-2006 | Amadasi, A; Spyrakis, Francesca; Cozzini, Pietro; Abraham, Dj; Kellogg, Ge; Mozzarelli, Andrea | |
Water: how to evaluate its contribution in protein-ligand interactions | 1-gen-2006 | Cozzini, Pietro; M., Fornabaio; Mozzarelli, Andrea; Spyrakis, Francesca; G. E. KELLOGG, D. J. ABRAHAM | |
Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit | 1-gen-2006 | Spyrakis, Francesca; Raboni, Samanta; Cozzini, Pietro; Bettati, Stefano; Mozzarelli, Andrea | |
Complexity in modeling and understanding protonation states: computational titration of HIV-1 protease inhibitor complexes | 1-gen-2007 | A., Tripathi; M., Fornabaio; Spyrakis, Francesca; Mozzarelli, Andrea; Cozzini, Pietro; Ge, Kellogg | |
Energetics of the protein-DNA-water interaction | 1-gen-2007 | Spyrakis, F; Cozzini, P; Bertoli, C; Marabotti, A; Kellogg, Ge; Mozzarelli, A. | |
A fast empirical scoring method for docking and virtual screening | 1-gen-2007 | Cozzini, Pietro; Spyrakis, Francesca; A., Amadasi; Mozzarelli, Andrea; G. E., Kellogg | |
Ligand migration in non symbiotic hemoglobin AHb1 from Arabidopsis thaliana | 1-gen-2007 | Abbruzzetti, S.; Grandi, E.; Bruno, S.; Faggiano, S.; Spyrakis, F.; Mozzarelli, A.; Cacciatori, E.; Dominici, P.; Viappiani, C. | |
Different roles of protein dynamics and ligand migration in non-symbiotic hemoglobins AHb1 and AHb2 from Arabidopsis thaliana | 1-gen-2007 | Bruno, Stefano; Faggiano, Serena; Spyrakis, Francesca; Mozzarelli, Andrea; Elena, Cacciatori; Paola, Dominici; Elena, Grandi; Abbruzzetti, Stefania; Viappiani, Cristiano | |
The consequences of scoring docked ligand conformations using free energy correlations | 1-gen-2007 | Spyrakis, Francesca; Amadasi, A; Fornabaio, M; Abraham, Dj; Mozzarelli, Andrea; Kellogg, Ge; Cozzini, Pietro | |
The Reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is Controlled by the Distal HisE7 and Internal Hydrophobic Cavities | 1-gen-2007 | Bruno, Stefano; Faggiano, Serena; Spyrakis, Francesca; Mozzarelli, Andrea; Abbruzzetti, Stefania; Grandi, Elena; Viappiani, Cristiano; Feis, A; Mackowiak, S; Smulevich, G; Cacciatori, E; Dominici, P. | |
Scoring functions for virtual screening | 1-gen-2007 | Spyrakis, Francesca; Kellogg, G. E.; Amadasi, A; Cozzini, Pietro |
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