An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of methanol .fwdarw. ethane, oxonium .fwdarw. ammonium, glycine .fwdarw. alanine, and alanine .fwdarw. phenylalanine in aqueous solution and to H3O+(H2O)3 .fwdarw. NH4+(H2O)3 in the gas phase

1987 ◽  
Vol 109 (6) ◽  
pp. 1607-1614 ◽  
Author(s):  
U. C. Singh ◽  
Frank K. Brown ◽  
Paul A. Bash ◽  
Peter A. Kollman
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Gas Phase ◽  
Perturbation Methods ◽  
Free Energy Perturbation ◽  
Energy Perturbation

Tautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution: a combined ab initio quantum mechanics and free energy perturbation study

1990 ◽  
Vol 94 (14) ◽  
pp. 5499-5501 ◽  
Author(s):  
James R. Cox ◽  
Stephen. Woodcock ◽  
Ian H. Hillier ◽  
Mark A. Vincent
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
Gas Phase ◽  
Free Energy Perturbation ◽  
Energy Perturbation
Sign in / Sign up

Export Citation Format

Share Document