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The Early Stage of a β‐Hairpin Folding: The Role of Water Molecules
Author(s) -
Li FengYin,
Chen Turning,
You ZhiQiang,
Mou ChungYuan
Publication year - 2002
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200200112
Subject(s) - chemistry , folding (dsp implementation) , biomolecule , molecule , molecular dynamics , chemical physics , function (biology) , water model , protein folding , nanotechnology , computational chemistry , biophysics , biochemistry , evolutionary biology , organic chemistry , materials science , electrical engineering , biology , engineering
Water has been shown to play a crucial role in stability and catalytical function. Our purpose is to understand the salvation behavior of water molecules during the folding process, in particular, a deca‐peptide β‐hairpin folding. We performed molecular dynamics simulation by employing AMBER6.0 with an explicit water model. The results indicate that water molecules surrounding a biomolecule can be categorized into at least three shells.
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