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Article

The Structural and Dynamical Properties of the Hydration of SNase Based on a Molecular Dynamics Simulation.

Molecules (Basel, Switzerland) - 5 Sept 2021

Liu Hangxin, Xiang Shuqing, Zhu Haomiao, Li Li

Abstract excerpt

The dynamics of protein-water fluctuations are of biological significance. Molecular dynamics simulations were performed in order to explore the hydration dynamics of staphylococcal nuclease (SNase) at different temperatures and mutation levels. A dynamical transition in hydration water (at ~210 K) can trigger larger-amplitude fluctuations of protein. The protein-water hydrogen bonds lost about 40% in the total...

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PMID: 34500836
DOI: 10.3390/molecules26175403
PMCID: PMC8434405

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