Deciphering molecular mechanism behind conformational change of the São Paolo metallo-β-lactamase 1 by using enhanced sampling-Reference-Cited by-同舟云学术

Deciphering molecular mechanism behind conformational change of the São Paolo metallo-β-lactamase 1 by using enhanced sampling

Published:2019-12-28 Issue:1 Volume:39 Page:140-151
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Chen Jianzhong¹^ORCID,Wang Jinan²^ORCID,Pang Laixue¹,Wang Wei¹,Zhao Juan¹,Zhu Weiliang²

Affiliation:

1. School of Science, Shandong Jiaotong University, Jinan, China;

2. Drug Discovery and Design Center, CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2019.1707121

Reference99 articles.

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

2. International gatherings and potential for global dissemination of São Paulo metallo-β-lactamase (SPM) from Brazil

3. Very fast prediction and rationalization of pKa values for protein-ligand complexes

4. Mutational analysis of the zinc- and substrate-binding sites in the CphA metallo-β-lactamase from Aeromonas hydrophila

5. Density‐functional thermochemistry. III. The role of exact exchange

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets;Journal of Molecular Graphics and Modelling;2024-03

2. Mechanistic and structural insight into R2R3-MYB transcription factor in plants: molecular dynamics based binding free energy analysis;Journal of Biomolecular Structure and Dynamics;2023-05-08

3. Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia;Journal of Molecular Modeling;2022-10-05

4. Virtually screened novel sulfathiazole derivatives as a potential drug candidate for methicillin-resistant Staphylococcus aureus and multidrug-resistant tuberculosis;Journal of Biomolecular Structure and Dynamics;2022-05-28

5. Binding mechanism of inhibitors to p38α MAP kinase deciphered by using multiple replica Gaussian accelerated molecular dynamics and calculations of binding free energies;Computers in Biology and Medicine;2021-07