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Structural and Dynamic Properties of the CAGQW Peptide in Water: A Molecular Dynamics Simulation Study Using Different Force Fields

✍ Scribed by Roccatano, D.; Nau, W. M.; Zacharias, M.

Book ID: 126469316
Publisher: American Chemical Society
Year: 2004
Tongue: English
Weight: 204 KB
Volume: 108
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp0475077

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## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct