Water evaporation and conformational changes from partially solvated ubiquitin

Abstract:

Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300K. The cooling rate is found to be around 3K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding. Copyright © 2010 Saravana Prakash Thirumuruganandham and Herbert M. Urbassek.

Año de publicación:

2010

Keywords:

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