Probability Density Reweighting of High-Temperature Molecular Dynamics-Reference-Cited by-同舟云学术

Probability Density Reweighting of High-Temperature Molecular Dynamics

Published:2024-05-17 Issue:12 Volume:20 Page:4977-4985
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chen Jia-Nan¹,Dai Botao¹,Wu Yun-Dong¹²³^ORCID

Affiliation:

1. Laboratory of Computational Chemistry and Drug Design, State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen 518055, China

2. Shenzhen Bay Laboratory, Shenzhen 518132, China

3. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

Funder

Special Project for Research and Development in Key areas of Guangdong Province

Shenzhen Fundamental Research Program

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01423

Reference47 articles.

1. Keep on Moving: Discovering and Perturbing the Conformational Dynamics of Enzymes

2. Dynamic personalities of proteins

3. Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

4. Dynamics of human protein kinase Aurora A linked to drug selectivity

5. Molecular dynamics simulations

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