**************** The 7th., Lab Seminar ****************************

Date: Mon, July 09, 2007  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Isseki Yu

Title: A coupled RISM/MD or MC simulation methodology for solvation free energies
Holly Freedman, Thanh N. Truong
Chemical Physics Letters 381 (2003) 362-367

Abstract:
We propose a new computational methodology that couples reference interaction site model (RISM) and molecular dynamics 
(MD) or Monte Carlo (MC) 
simulation methods for determination of solvation free energies. We employ the RISM formulation of solvation free 
energy. The correlation functions 
entering this expression are derived from radial distribution functions supplied by MD or MC simulations, instead of 
coming from simultaneous solution of 
the RISM and hyper-netted chain equations. We apply this approach to determining free energies of solvation for 
several small molecules. Our results are 
in good agreement with experimental values, demonstrating the potential of this method for applications to larger 
systems.

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