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A First-Principles Molecular Dynamics Study of Calcium in Water

✍ Scribed by Felice C. Lightstone; Eric Schwegler; Markus Allesch; François Gygi; Giulia Galli

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
108 KB
Volume
6
Category
Article
ISSN
1439-4235

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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