Calculation of Protein-Ligand Binding Free Energy by Using a Polarizable Potential

Proceedings of the National Academy of Sciences of the United States of America - United States
doi 10.1073/pnas.0711686105
Full Text
Abstract

Available in full text

Date
Authors
Publisher

Proceedings of the National Academy of Sciences

Related search

A Water-Swap Reaction Coordinate for the Calculation of Absolute Protein–ligand Binding Free Energies

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2011English

Challenges in Binding Free Energy Calculation Using MM-PB/GBSA

Bioenergetics: Open access
2012English

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

Biophysical Journal
Biophysics
2019English

Fast Calculation of Protein-Protein Binding Free Energies Using Umbrella Sampling With a Coarse-Grained Model

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Free Energy Landscapes for a Kainate Receptor Ligand-Binding Domain

Biophysical Journal
Biophysics
2015English

Calculation of Protein-Protein Binding Free Energies Using Umbrella Sampling With Dual Resolution Water Models

Biophysical Journal
Biophysics
2019English

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

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

Binding Free Energy Analysis of Programmed Cell Death Protein PD1 to Its Ligand PD-L1

Biophysical Journal
Biophysics
2019English

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations With Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2009English

Amanote Research

Note-taking for researchers

Follow Amanote

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

Privacy PolicyRefund Policy