Hydration of superoxide studied by molec
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Jian Shen; Chung F. Wong; J. Andrew McCammon
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Article
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1990
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John Wiley and Sons
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English
β 498 KB
Molecular dynamics was used to study the hydration of superoxide (0 2). The Helmholtz free energy of hydration of 0, was estimated by the thermodynamic integration method. The diffusion of 0, and the water structure around 0 2 were also studied. Two water models were used in the calculations and the