Calculation of CYP450 protein–ligand binding and dissociation free energy paths-Reference-Cited by-同舟云学术

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Calculation of CYP450 protein–ligand binding and dissociation free energy paths

Published:2021-07-14 Issue:2 Volume:155 Page:025101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Su Kuan-Hsuan¹^ORCID,Wu Chin-Teng¹^ORCID,Lin Shang-Wei¹^ORCID,Mori Seiji²³^ORCID,Liu Wei-Min¹^ORCID,Yang Hsiao-Ching¹^ORCID

Affiliation:

1. Department of Chemistry, Fu Jen Catholic University, New Taipei City 24205, Taiwan

2. Institute of Quantum Beam Science, Ibaraki University, Mito, Ibaraki 310-8512, Japan

3. Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan

Funder

Ministry of Science and Technology, Taiwan

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0046169

Reference80 articles.

1. Dynamic energy landscape view of coupled binding and protein conformational change: Induced-fit versus population-shift mechanisms

2. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

3. Analysis of diffusion effects on immobilized enzymes on porous supports with reversible Michaelis-Menten kinetics

4. The Moderately Efficient Enzyme: Evolutionary and Physicochemical Trends Shaping Enzyme Parameters

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