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Biochemistry Research International
Volume 2010, Article ID 213936, 6 pages
http://dx.doi.org/10.1155/2010/213936
Research Article

Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

Fachbereich Physik und Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany

Received 9 July 2010; Accepted 16 September 2010

Academic Editor: David L. Daleke

Copyright © 2010 Saravana Prakash Thirumuruganandham and Herbert M. Urbassek. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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 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 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.