Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Author:
Affiliation:
1. Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
2. D.E. Shaw India Private Ltd., Plot No. 573, Jubilee Hills, Hyderabad, Telangana 500096, India
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00615
Reference49 articles.
1. Metallomics and metalloproteomics
2. Mechanistic Diversity in a Metalloenzyme Superfamily
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4. A Bioinorganic Approach to Fragment-Based Drug Discovery Targeting Metalloenzymes
5. Metalloprotein Inhibitors for the Treatment of Human Diseases
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