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The Journal of Chemical Physics
|
October 17, 2019
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approaches
Piero Procacci
Current Opinion in Structural Biology
|
November 21, 2020
Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamics
Piero Procacci
Molecules (Basel, Switzerland)
|
July 27, 2022
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?
Piero Procacci
Journal of Computational Chemistry
|
May 28, 2016
Reformulating the entropic contribution in molecular docking scoring functions
Piero Procacci
Journal of Chemical Information and Modeling
|
June 7, 2017
PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules
Piero Procacci
Journal of Computational Chemistry
|
June 19, 2026
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications
Piero Procacci
Journal of Chemical Theory and Computation
|
June 1, 2022
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach
Piero Procacci
The Journal of Chemical Physics
|
October 5, 2013
Multiple Bennett acceptance ratio made easy for replica exchange simulations
Piero Procacci
Journal of Computer-Aided Molecular Design
|
October 9, 2021
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge
Piero Procacci, Marina Macchiagodena
Journal of Computer-Aided Molecular Design
|
May 24, 2021
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
Lorenzo Casbarra, Piero Procacci
Page
of 9
Search research articles
Search
Showing results (11-20 of 87) with videos related to
Sort By:
Page
of 9
The Journal of Chemical Physics
|
October 17, 2019
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approaches
Piero Procacci
Current Opinion in Structural Biology
|
November 21, 2020
Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamics
Piero Procacci
Molecules (Basel, Switzerland)
|
July 27, 2022
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?
Piero Procacci
Journal of Computational Chemistry
|
May 28, 2016
Reformulating the entropic contribution in molecular docking scoring functions
Piero Procacci
Journal of Chemical Information and Modeling
|
June 7, 2017
PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules
Piero Procacci
Journal of Computational Chemistry
|
June 19, 2026
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications
Piero Procacci
Journal of Chemical Theory and Computation
|
June 1, 2022
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach
Piero Procacci
The Journal of Chemical Physics
|
October 5, 2013
Multiple Bennett acceptance ratio made easy for replica exchange simulations
Piero Procacci
Journal of Computer-Aided Molecular Design
|
October 9, 2021
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge
Piero Procacci, Marina Macchiagodena
Journal of Computer-Aided Molecular Design
|
May 24, 2021
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
Lorenzo Casbarra, Piero Procacci
Page
of 9