Kinetics and free energy of ligand dissociation using weighted ensemble milestoning-Reference-Cited by-同舟云学术

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Kinetics and free energy of ligand dissociation using weighted ensemble milestoning

Published:2020-10-21 Issue:15 Volume:153 Page:154117
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Ray Dhiman¹^ORCID,Gokey Trevor¹^ORCID,Mobley David L.¹²^ORCID,Andricioaei Ioan¹³^ORCID

Affiliation:

1. Department of Chemistry, University of California Irvine, Irvine, California 92697, USA

2. Department of Pharmaceutical Sciences, University of California Irvine, Irvine, California 92697, USA

3. Department of Physics and Astronomy, University of California Irvine, Irvine, California 92697, USA

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0021953

Reference100 articles.

1. A decade of fragment-based drug design: strategic advances and lessons learned

2. Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation

3. Dynamics of folded proteins

4. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

5. Molecular dynamics simulations of biomolecules

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