The early stage of a β-hairpin folding: The role of water molecules

Feng Yin Li; Yuming Chen; Zhi Qiang You; Chung Yuan Mou

doi:10.1002/jccs.200200112

The early stage of a β-hairpin folding: The role of water molecules

Feng Yin Li, Yuming Chen, Zhi Qiang You, Chung Yuan Mou

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	783-789
Number of pages	7
Journal	Journal of the Chinese Chemical Society
Volume	49
Issue number	5
DOIs	https://doi.org/10.1002/jccs.200200112
Publication status	Published - 2002
Externally published	Yes

Keywords

Hydration
Protein folding
β-Hairpin

ASJC Scopus subject areas

Chemistry(all)

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10.1002/jccs.200200112

Cite this

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title = "The early stage of a β-hairpin folding: The role of water molecules",

abstract = "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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author = "Li, {Feng Yin} and Yuming Chen and You, {Zhi Qiang} and Mou, {Chung Yuan}",

year = "2002",

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T2 - The role of water molecules

AU - Li, Feng Yin

AU - Chen, Yuming

AU - You, Zhi Qiang

AU - Mou, Chung Yuan

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - Hydration

KW - Protein folding

KW - β-Hairpin

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U2 - 10.1002/jccs.200200112

DO - 10.1002/jccs.200200112

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JO - Journal of the Chinese Chemical Society

JF - Journal of the Chinese Chemical Society

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ER -

The early stage of a β-hairpin folding: The role of water molecules

Abstract

Keywords

ASJC Scopus subject areas

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