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Low-Frequency Vibrational Spectrum of Water in the Hydration Layer of a Protein: A Molecular Dynamics Simulation Study

✍ Scribed by Chakraborty, Sudip; Sinha, Sudipta Kumar; Bandyopadhyay, Sanjoy

Book ID
127145572
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
87 KB
Volume
111
Category
Article
ISSN
0022-3654

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A molecular dynamics study of the OH str
A molecular dynamics study of the OH stretching vibrational spectrum of liquid water
✍ R. Bansil; T. Berger; K. Toukan; M.A. Ricci; S.H. Chen πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 706 KB

A classical molecular dynamics (CMD) study has been carried out to investigate the OH stretching spectrum of liquid water. The potential used is the simple point charge model modified to include anharmonic vibrational potentials. A series of CMD runs were made for a system of 100 water molecules. Sp