A theoretical study of tautomerism in the gas phase and aqueous solution: a combined use of state-of-the-art ab initio quantum mechanics and free energy-perturbation methods

1987 ◽  
Vol 109 (21) ◽  
pp. 6283-6289 ◽  
Author(s):  
Piotr Cieplak ◽  
Paul Bash ◽  
U. Chandra Singh ◽  
Peter A. Kollman
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Quantum Mechanics ◽  
Gas Phase ◽  
Perturbation Methods ◽  
Theoretical Study ◽  
State Of The Art ◽  
Free Energy Perturbation ◽  
Combined Use ◽  
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

Application of the quantum mechanics and free energy perturbation methods to study molecular processes

1987 ◽  
Vol 32 (S14) ◽  
pp. 65-74 ◽  
Author(s):  
Piotr Cieplak ◽  
U. Chandra Singh ◽  
Peter A. Kollman
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Perturbation Methods ◽  
Free Energy Perturbation ◽  
Molecular Processes ◽  
Energy Perturbation
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