doi: 10.1016/j.bbrc.2010.01.003.
Epub 2010 Jan 7.
Water dynamics clue to key residues in protein folding
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- PMID: 20059982
- DOI: 10.1016/j.bbrc.2010.01.003
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Water dynamics clue to key residues in protein folding
Biochem Biophys Res Commun.
.
Abstract
A computational method independent of experimental protein structure information is proposed to recognize key residues in protein folding, from the study of hydration water dynamics. Based on all-atom molecular dynamics simulation, two key residues are recognized with distinct water dynamical behavior in a folding process of the Trp-cage protein. The identified key residues are shown to play an essential role in both 3D structure and hydrophobic-induced collapse. With observations on hydration water dynamics around key residues, a dynamical pathway of folding can be interpreted.
Copyright (c) 2010 Elsevier Inc. All rights reserved.
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