Coupling Monte Carlo, Variational Implicit Solvation, and Binary Level-Set for Simulations of Biomolecular Binding-Reference-Cited by-同舟云学术

Coupling Monte Carlo, Variational Implicit Solvation, and Binary Level-Set for Simulations of Biomolecular Binding

Published:2021-03-02 Issue:4 Volume:17 Page:2465-2478
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhang Zirui¹,Ricci Clarisse G.²^ORCID,Fan Chao¹,Cheng Li-Tien¹,Li Bo³^ORCID,McCammon J. Andrew²^ORCID

Affiliation:

1. Department of Mathematics, University of California, San Diego, La Jolla, California 92093-0112, United States

2. Department of Chemistry and Biochemistry and Department of Pharmacology, University of California, San Diego, La Jolla, California 92093-0365, United States

3. Department of Mathematics and Quantitative Biology Ph.D. Program, University of California, San Diego, La Jolla, California 92093-0112, United States

Funder

Division of Mathematical Sciences

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.0c01109

Reference88 articles.

1. Molecular Recognition of Protein−Ligand Complexes: Applications to Drug Design

2. Molecular Recognition and Drug-Lead Identification: What Can Molecular Simulations Tell Us?