Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm
✍ Scribed by Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 205 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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 so that the computer time can be saved as much as possible. The robustness and high efficiency of the algorithm has been demonstrated for calculating hydration Ž . free energies of Met-enkephalin a peptide with 75 sites with different conformations. The Jacobian matrix is treated as part of the input data, and it has been found that the same matrix can be used for a considerably large set of different conformations of the solute molecule.