Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction-Reference-Cited by-同舟云学术

Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction

Published:2024-02-23 Issue:11 Volume:20 Page:4499-4513
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dong Junlin¹²,Wang Shiyu¹²³^ORCID,Cui Wenqiang¹²,Sun Xiaolin¹,Guo Haojie¹,Yan Hailu⁴,Vogel Horst¹^ORCID,Wang Zhi⁵,Yuan Shuguang¹³^ORCID

Affiliation:

1. Research Center for Computer-Aided Drug Discovery, Institute of Biomedicine and Biotechnology, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China

2. University of Chinese Academy of Sciences, Beijing 100049, China

3. AlphaMol Science Ltd, Shenzhen 518055, China

4. School of Biological Sciences, College of Science and Engineering, University of Edinburgh, Edinburgh EH8 9YL, U.K.

5. Artificial Intelligence Department, Zhejiang Financial College, Hangzhou 310018, China

Funder

Government of Guangdong Province

Shenzhen Government

Chinese Academy of Sciences

AlphaMol-SIAT joint laboratory

Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences

Shenzhen Key Laboratory for Computer Aided Drug Discovery, Shenzhen Institute of Advanced Technology

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01412

Reference66 articles.

1. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

2. Molecular dynamics simulations of biomolecules

3. Molecular dynamics study of segment peptides of Bax, Bim, and Mcl-1 BH3 domain of the apoptosis-regulating proteins bound to the anti-apoptotic Mcl-1 protein

4. From Metadynamics to Dynamics

5. Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics