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An interaction-site representation of the dynamic structure factor of liquid and the solvation dynamics

✍ Scribed by Fumio Hirata; T. Munakata; F. Raineri; H.L. Friedman


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
956 KB
Volume
65-66
Category
Article
ISSN
0167-7322

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The molecular dynamics (MD) simulation of superoxide dismutase (SOD) in water is carried out for a total of 23 ps. The simulation system is a 26 A sphere centered at the active site of SOD, including 1602 atoms from SOD and 1761 water molecules. There is no gross deviation from the x-ray structure f