Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy by Ab Initio Calculation-Reference-Cited by-同舟云学术

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Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy by Ab Initio Calculation

Published:2021-02-25 Issue:3 Volume:61 Page:1180-1192
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Tong Jiahui¹²³⁴,Zhao Suwen¹²^ORCID

Affiliation:

1. iHuman Institute, ShanghaiTech University, 393 Middle Huaxia Road, Shanghai 201210, China

2. School of Life Science and Technology, ShanghaiTech University, 393 Middle Huaxia Road, Shanghai 201210, China

3. University of Chinese Academy of Sciences, No. 19A, Yuquan Road, Beijing 100049, China

4. Shanghai Institute of Nutrition and Health, Chinese Academy of Sciences, 320 Yueyang Road, Shanghai 200031, China

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01197

Reference61 articles.

1. The Protein Data Bank

2. Conformational changes of small molecules binding to proteins

3. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

4. Molecular mechanics. The MM3 force field for hydrocarbons. 1

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