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.