**************** The 8th., Lab Seminar *****************

Date: Mon, August 2, 2004  PM 1:30-

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

Speaker: Hiromichi Nagao

Title: Theoretical study of hydration process of ammonia

K.Y. Sanbonmatsu, A.E. Garcia
Proteins: Structure, Function, and Genetics 46, 225 (2002)
　　　　　
Abstract:
 I introduce my theoretical study of solvating process of ammonia 
in aqueous solution and the structure of ammonia in aqueous solution 
by the free energy perturbation method using molecular dynamics 
simulation. I study the behavior of ammonia molecule at the vacuum-
solution interface and free energy profile of solvating process. 
I also report the difference of solvation structure depending on 
the concentration of ammonia by the radial distribution function 
of water molecules.
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