Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection
Author:
Affiliation:
1. TCM Group, Cavendish Laboratory, 19 JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom
2. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom
Funder
Engineering and Physical Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00785
Reference33 articles.
1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
2. Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design
3. Computational enzymology
4. How Fast-Folding Proteins Fold
5. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
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