Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations-Reference-Cited by-同舟云学术

Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations

Published:2022-03-10 Issue:4 Volume:18 Page:2616-2630
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Huggins David J.¹²^ORCID

Affiliation:

1. Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States

2. Department of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, New York 10065, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01208

Reference88 articles.

1. Rigorous Free Energy Simulations in Virtual Screening

2. Calculation of absolute protein-ligand binding free energy from computer simulations

3. Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials

4. Predicting Absolute Ligand Binding Free Energies to a Simple Model Site

5. Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics

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