QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations-Reference-Cited by-同舟云学术

QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

Published:2023 Issue:45 Volume:14 Page:13159-13175
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Ojha Anupam Anand¹^ORCID,Votapka Lane William¹^ORCID,Amaro Rommie Elizabeth²^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California, 92093, USA

2. Department of Molecular Biology, University of California San Diego, La Jolla, California, 92093, USA

Abstract

Graphical representation of the partition of the phase-space of the receptor (grey)-ligand (yellow) complex into the MD region (further partitioned into Voronoi cells) and the BD region.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC04195F

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