Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation

Replica exchange molecular dynamics (REMD) simulation is a popular enhanced sampling method that is widely used for exploring the atomic mechanism of protein conformational change. However, the requirement of huge computational resources for REMD, especially with the explicit solvent model, largely...

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Vydáno v:Biophys J
Hlavní autoři: Wang, Jinan, Peng, Cheng, Yu, Yuqu, Chen, Zhaoqiang, Xu, Zhijian, Cai, Tingting, Shao, Qiang, Shi, Jiye, Zhu, Weiliang
Médium: Artigo
Jazyk:Inglês
Vydáno: The Biophysical Society 2020
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7063423/
https://ncbi.nlm.nih.gov/pubmed/31995738
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2020.01.001
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