Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF-Reference-Cited by-同舟云学术

Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF

Published:2020-02-25 Issue:9 Volume:5 Page:4611-4619
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

He Xibing¹^ORCID,Liu Shuhan¹,Lee Tai-Sung²^ORCID,Ji Beihong¹,Man Viet H.¹^ORCID,York Darrin M.²^ORCID,Wang Junmei¹^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

2. Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research, and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States

Funder

National Institute on Drug Abuse

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acsomega.9b04233

Reference52 articles.

1. Innovation in the pharmaceutical industry: New estimates of R&D costs

2. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems