title: 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 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.
authors.affiliation: Fachbereich Physik und Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany.
authors.forename: Saravana Prakash
authors.initials: SP
authors.lastname: Thirumuruganandham
authors.forename: Herbert M
authors.initials: HM
authors.lastname: Urbassek