Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations-Reference-Cited by-同舟云学术

Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations

Published:2022-10-25 Issue: Volume: Page:1-17
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Guo Chuan¹,Li Qinxuan¹,Xiao Jiujia¹,Ma Feng¹,Xia Xun¹,Shi Mingsong²

Affiliation:

1. Clinical Medical College, Chengdu Medical College, Chengdu, Sichuan, China

2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu, Sichuan, China

Funder

Chengdu Municipal Health Commission

Hospital of Chengdu Medical College High-level Talents Research Start-up Fund

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2135601

Reference155 articles.

1. Insights into the binding of morin to human γD-crystallin

2. Interconversion of inactive to active conformation of MARK2: Insights from molecular modeling and molecular dynamics simulation

3. Structure and dynamics of inactive and active MARK4: conformational switching through the activation process

4. Ensemble Docking in Drug Discovery

5. A new method for predicting binding affinity in computer-aided drug design

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