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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Detalles Bibliográficos
Autores principales: Dong, Tian-ge, Peng, Hui, He, Xue-feng, Wang, Xiaocong, Gao, Jun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221198/
https://www.ncbi.nlm.nih.gov/pubmed/32457871
http://dx.doi.org/10.3389/fchem.2020.00344

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221198/
https://www.ncbi.nlm.nih.gov/pubmed/32457871
http://dx.doi.org/10.3389/fchem.2020.00344

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