Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field-Reference-Cited by-同舟云学术

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Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field

Published:2021-10-05 Issue:11 Volume:17 Page:7085-7095
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rupakheti Chetan R.¹,MacKerell Alexander D.²^ORCID,Roux Benoît¹^ORCID

Affiliation:

1. Department of Biochemistry and Molecular Biophysics, University of Chicago, Chicago, Illinois 60637, United States

2. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Baltimore, Maryland 21201, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00664

Reference79 articles.

1. Molecular dynamics simulations of biomolecules

2. Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD

3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

4. Advances in free-energy-based simulations of protein folding and ligand binding

5. Empirical force fields for biological macromolecules: Overview and issues

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