Premium
Application of the quantum mechanics and free energy perturbation methods to study molecular processes
Author(s) -
Cieplak Piotr,
Singh U. Chandra,
Kollman Peter A.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320811
Subject(s) - free energy perturbation , molecular mechanics , physics , perturbation (astronomy) , quantum , quantum mechanics , perturbation theory (quantum mechanics) , statistical physics , classical mechanics , molecular dynamics
The molecular dynamics free energy perturbation method was applied to study the solvation effect on the tautomeric equilibria in water solution as well as association of the nucleic acid base pairs in water solution and in vacuo. Tautomerization energies in vacuo calculated by the ab initio SCF‐HF method differed from experiment by 1–2 kcal/mol, even if geometry optimization was performed and MP2 correlation energy calculated at 6‐31 G * basis set was added.