Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex

Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex

The cooperativity between hydrogen and halogen bonds plays an important role in rational drug design. However, mimicking the dynamic cooperation between these bonds is a challenging issue, which has impeded the development of the halogen bond force field. In this study, the Y220C–PhiKan5196 complex...

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Bibliographic Details
Main Authors: Tian-ge Dong, Hui Peng, Xue-feng He, Xiaocong Wang, Jun Gao
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-05-01
Series:Frontiers in Chemistry
Subjects:
quantum mechanical/molecular mechanical molecular dynamics
cooperativity
halogen bond
hydrogen bond
p53 protein
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2020.00344/full

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