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Piero Procacci

Showing results (31-40 of 87) with videos related to

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Journal of Computer-Aided Molecular Design|October 19, 2019
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approachesPiero Procacci, Guido Guarnieri
Journal of Chemical Theory and Computation|January 30, 2019
Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic MoleculesDario Vassetti, Marco Pagliai, Piero Procacci
Chemical Physics Letters|April 22, 2020
Identification of potential binders of the main protease 3CL<sup>pro</sup> of the COVID-19 via structure-based ligand design and molecular modelingMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Computer-Aided Molecular Design|August 22, 2018
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approachPiero Procacci, Massimiliano Guarrasi, Guido Guarnieri
Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Chemical Theory and Computation|November 19, 2015
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange SimulationsPiero Procacci, Marco Bizzarri, Simone Marsili
Physical Chemistry Chemical Physics : PCCP|May 20, 2016
II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligandsFrancesca Nerattini, Riccardo Chelli, Piero Procacci
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|June 4, 2008
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimatorsRiccardo Chelli, Simone Marsili, Piero Procacci
The Journal of Physical Chemistry. B|April 20, 2011
Intraligand hydrophobic interactions rationalize drug affinities for peptidyl-prolyl cis-trans isomerase proteinMarco Bizzarri, Simone Marsili, Piero Procacci
Journal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero Procacci
Pageof 9

Showing results (31-40 of 87) with videos related to

Sort By:
Pageof 9
Journal of Computer-Aided Molecular Design|October 19, 2019
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approachesPiero Procacci, Guido Guarnieri
Journal of Chemical Theory and Computation|January 30, 2019
Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic MoleculesDario Vassetti, Marco Pagliai, Piero Procacci
Chemical Physics Letters|April 22, 2020
Identification of potential binders of the main protease 3CL<sup>pro</sup> of the COVID-19 via structure-based ligand design and molecular modelingMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Computer-Aided Molecular Design|August 22, 2018
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approachPiero Procacci, Massimiliano Guarrasi, Guido Guarnieri
Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Chemical Theory and Computation|November 19, 2015
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange SimulationsPiero Procacci, Marco Bizzarri, Simone Marsili
Physical Chemistry Chemical Physics : PCCP|May 20, 2016
II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligandsFrancesca Nerattini, Riccardo Chelli, Piero Procacci
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|June 4, 2008
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimatorsRiccardo Chelli, Simone Marsili, Piero Procacci
The Journal of Physical Chemistry. B|April 20, 2011
Intraligand hydrophobic interactions rationalize drug affinities for peptidyl-prolyl cis-trans isomerase proteinMarco Bizzarri, Simone Marsili, Piero Procacci
Journal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero Procacci
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