Calculation of the tautomer ratio of histamine in aqueous solution using free energy perturbation methods: an in-depth study

Graham A. Worth; W. Graham Richards

doi:10.1021/ja00080a028

Calculation of the tautomer ratio of histamine in aqueous solution using free energy perturbation methods: an in-depth study

Journal of the American Chemical Society ◽

10.1021/ja00080a028 ◽

1994 ◽

Vol 116 (1) ◽

pp. 239-250 ◽

Cited By ~ 18

Author(s):

Graham A. Worth ◽

W. Graham Richards

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Depth Study ◽

Energy Perturbation

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

Journal of the American Chemical Society ◽

10.1021/ja00255a010 ◽

1987 ◽

Vol 109 (21) ◽

pp. 6283-6289 ◽

Cited By ~ 109

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

ChemInform Abstract: 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

ChemInform ◽

10.1002/chin.198806073 ◽

1988 ◽

Vol 19 (6) ◽

Author(s):

P. CIEPLAK ◽

P. BASH ◽

U. C. SINGH ◽

P. 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

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

Journal of the American Chemical Society ◽

10.1021/ja00240a001 ◽

1987 ◽

Vol 109 (6) ◽

pp. 1607-1614 ◽

Cited By ~ 163

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

ChemInform Abstract: An Approach to the Application of Free Energy Perturbation Methods Using Molecular Dynamics: Applications to the Transformations of CH3OH → CH3CH3, H3O+ → NH+ 4, Glycine → Alanine, and Alanine → Phenylalanine in Aqueous Solution and t

ChemInform ◽

10.1002/chin.198730038 ◽

1987 ◽

Vol 18 (30) ◽

Author(s):

U. C. SINGH ◽

F. K. BROWN ◽

P. A. BASH ◽

P. A. KOLLMAN

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Energy Perturbation

Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b02864 ◽

2015 ◽

Vol 119 (26) ◽

pp. 8268-8284 ◽

Cited By ~ 17

Author(s):

Jilai Li ◽

Maryam Farrokhnia ◽

Lubomír Rulíšek ◽

Ulf Ryde

Keyword(s):

Free Energy ◽

Perturbation Methods ◽

Catalytic Cycle ◽

Free Energy Perturbation ◽

Multicopper Oxidases ◽

Energy Perturbation

A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods

Journal of the American Chemical Society ◽

10.1021/ja00177a010 ◽

1990 ◽

Vol 112 (21) ◽

pp. 7515-7524 ◽

Cited By ~ 75

Author(s):

Stephen E. DeBolt ◽

Peter A. Kollman

Keyword(s):

Free Energy ◽

Carbonyl Compounds ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Theoretical Examination ◽

Statistical Mechanical ◽

Energy Perturbation

Tautomerization of N6, N6-Dimethyl 2,6-Diamino Benz[cd]indole in the Gas Phase and in Aqueous Solution: a Combined Quantum Mechanical and Free Energy Perturbation Study

10.1063/1.41307 ◽

1991 ◽

Author(s):

M. R. Reddy ◽

R. J. Bacquet ◽

M. Varney

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Gas Phase ◽

Free Energy Perturbation ◽

Quantum Mechanical ◽

Energy Perturbation

Application of molecular dynamics and free energy perturbation methods to metalloporphyrin-ligand systems ii: Co and dioxygen binding to myoglobin

Protein Science ◽

10.1002/pro.5560021119 ◽

1993 ◽

Vol 2 (11) ◽

pp. 1975-1986 ◽

Cited By ~ 18

Author(s):

Marco A. Lopez ◽

Peter A. Kollman

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Energy Perturbation

Application of molecular dynamics and free energy perturbation methods to metalloporphyrin-ligand systems. I. Carbon monoxide and dioxygen binding to four heme systems

Journal of the American Chemical Society ◽

10.1021/ja00198a036 ◽

1989 ◽

Vol 111 (16) ◽

pp. 6212-6222 ◽

Cited By ~ 19

Author(s):

Marco A. Lopez ◽

Peter A. Kollman

Keyword(s):

Molecular Dynamics ◽

Carbon Monoxide ◽

Free Energy ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Energy Perturbation

Mayer Sampling: Calculation of Cluster Integrals using Free-Energy Perturbation Methods

Physical Review Letters ◽

10.1103/physrevlett.92.220601 ◽

2004 ◽

Vol 92 (22) ◽

Cited By ~ 120

Author(s):

Jayant K. Singh ◽

David A. Kofke

Keyword(s):

Free Energy ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

Cluster Integrals ◽

Energy Perturbation