Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models
Author:
Affiliation:
1. Center for Biomembrane Research, Department of Biochemistry & Biophysics, Stockholm University, SE-106 91 Stockholm, Sweden, and Molecular Modeling Group, Swiss Institute of Bioinformatics, CH-1015 Lausanne, Switzerland
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct900549r
Reference29 articles.
1. How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
2. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations
3. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
4. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
5. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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