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A comparative analysis of models for hydration free energy calculations using the RISM theory of integral equations

✍ Scribed by Ratkova, E. L.

Book ID
114990131
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2012
Tongue
English
Weight
234 KB
Volume
86
Category
Article
ISSN
0036-0244

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Calculation of hydration free energy for
Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm
✍ Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 205 KB πŸ‘ 2 views

We have developed an algorithm for solving the reference Ž . interaction site model RISM equations for water near a solute molecule with Ž . many atomic sites interaction sites . It is a hybrid of the Newton᎐Raphson and Picard methods and is judiciously constructed. Various considerations are given