Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 59, Issue 8, Pages 3353-3358Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.9b00332
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Funding
- National Key Research and Development Program [2016YFA0502301]
- National Natural Science Foundation of China [81573350, 81872797]
- National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China [2018ZX09711002]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) [nsfc2015_447]
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The intrinsic dynamic properties of the ligand-binding pockets of proteins are important for the protein function mechanism and thus are useful to drug discovery and development. Few methods are available to study the dynamic properties, such as pocket stability, continuity, and correlation. In this work, we develop a method and web server, namely, D3Pockets, for exploring the dynamic properties of the protein pocket based on either molecular dynamics (MD) simulation trajectories or conformational ensembles. Application of D3Pockets on five target proteins as examples, namely, HIV-1 protease, BACE1, L-ABP, GPX4, and GR, uncovers more information on the dynamic properties of the ligand-binding pockets, which should be helpful to understanding protein function mechanism and drug design.
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