Absolute Binding Free Energy Calculations to Improve the Accuracy of Near-Native Ligand Pose Predictions

Biophysical Journal - United States
doi 10.1016/j.bpj.2011.11.3379
Full Text
Abstract

Available in full text

Categories
Biophysics
Date
Authors
Publisher

Elsevier BV

Related search

Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-Ligand Interactions

Proteins: Structure, Function and Genetics
BiochemistryStructural BiologyMolecular Biology
2010English

CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2012English

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Large Scale Free Energy Calculations for Blind Predictions of Protein–ligand Binding: The D3R Grand Challenge 2015

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2016English

Charmm-Gui Ligand Binder for Relative Binding Free Energy Calculations

Biophysical Journal
Biophysics
2019English

On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations

Biophysical Journal
Biophysics
2019English

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

2020English

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

2020English

Calculating the Sensitivity and Robustness of Binding Free Energy Calculations to Force Field Parameters

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy