Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

Thirumuruganandham, Saravana Prakash; Urbassek, Herbert M.
January 2010
Biochemistry Research International;2010, p1
Academic Journal
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 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes aremonitored 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.


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