Study on the allosteric activation mechanism of SHP2 <i>via</i> elastic network models and neural relational inference molecular dynamics simulation-Reference-Cited by-同舟云学术

Study on the allosteric activation mechanism of SHP2 via elastic network models and neural relational inference molecular dynamics simulation

Published:2023 Issue:35 Volume:25 Page:23588-23601
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Ling¹²,Cheng Yan³,Zhang Zhigang²,Li Jing²,Geng Yichao¹,Li Qingsong¹,Luo Daxian¹,Liang Li²,Liu Wei²,Hu Jianping²^ORCID,Ouyang Weiwei¹^ORCID

Affiliation:

1. Department of Thoracic Oncology, Affiliated Cancer Hospital, Guizhou Medical University, Guiyang, China

2. Key Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department, School of Pharmacy, Chengdu University, Chengdu, China

3. Breast Disease Center, Cancer Center, West China Hospital, Sichuan University, Chengdu, Sichuan 610000, China

Abstract

Above, the open-state protein of SHP2(SHP2*) was constructed from SHP1, and the allosteric process of SHP2 was investigated by coarse-graining and NRI-MD modeling.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02795C

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