A study of the tautomeric equilibria of2-hydroxypyridine/2-oxopyridine and of cytosine in water using the coupled reference interaction site model(RISM)/molecular dynamics (MD) approach
Article Abstract:
The coupled reference interaction site model (RISM)/molecular dynamics (MD) solvation free-energy approach is used to study the hydration effect upon the tautomeric equilibria of 2-hydroxypyridine and 2-oxopyridine and of cytosine in water. The conclusion states that the coupled RISM/MD method requires a single MD simulation as compared to the computationally demanding free-energy simulation methods.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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A coupled reference interaction site model/molecular dynamics study of the potential of mean force curve of the Sn2 Cl-+CH3Cl reaction in water
Article Abstract:
An application of the coupled reference interaction site model (RISM)/simulation methodology to the calculation of the potential of mean force (PMF) curve in aqueous solution for the identity nucleophilic substituion reaction Cl-+CH3Cl is performed. The result indicates that the coupled RISM/simulation method provides a cost-effective methodology for studying reactions in the solution.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
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