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.

Analysis, Solvation

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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.

Science & research, Research, Tin compounds, Chemical reactions, Chlorine compounds, Chemical properties

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