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

The Journal of Physical Chemistry ◽

10.1021/j100377a016 ◽

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

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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 ◽

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

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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

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

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Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies

Journal of Computational Chemistry ◽

10.1002/jcc.20510 ◽

2006 ◽

Vol 28 (2) ◽

pp. 491-494 ◽

Author(s):

M. Rami Reddy ◽

U. C. Singh ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Perturbation Method ◽

Ab Initio ◽

Free Energy Perturbation ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

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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

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Tautomerization of N6, N6-dimethyl 2,6-diaminobenz[cd]indole in the gas phase and in aqueous solution : a combined quantum mechanical and free energy perturbation study

Journal de Chimie Physique ◽

10.1051/jcp/1991882605 ◽

1991 ◽

Vol 88 ◽

pp. 2605-2615 ◽

Author(s):

MR Reddy ◽

RJ Bacquet ◽

M Varney

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Gas Phase ◽

Free Energy Perturbation ◽

Quantum Mechanical ◽

Energy Perturbation

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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 ◽

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

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Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_13 ◽

2012 ◽

pp. 149-159

Author(s):

Eric R. Pinnick ◽

Camilo E. Calderon ◽

Andrew J. Rusnak ◽

Feng Wang

Keyword(s):

Free Energy ◽

Ab Initio ◽

Fast Convergence ◽

Free Energy Perturbation ◽

Matching Method ◽

Force Matching ◽

Energy Perturbation

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Relative Binding Affinities of Fructose-1,6-Bisphosphatase Inhibitors Calculated Using a Quantum Mechanics-Based Free Energy Perturbation Method

Journal of the American Chemical Society ◽

10.1021/ja072905j ◽

2007 ◽

Vol 129 (30) ◽

pp. 9296-9297 ◽

Author(s):

M. Rami Reddy ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Perturbation Method ◽

Free Energy Perturbation ◽

Binding Affinities ◽

Relative Binding ◽

Fructose 1,6 Bisphosphatase ◽

Energy Perturbation

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

International Journal of Quantum Chemistry ◽

10.1002/qua.560320811 ◽

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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Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

The Journal of Chemical Physics ◽

10.1063/1.4817402 ◽

2013 ◽

Vol 139 (6) ◽

pp. 064105 ◽

Author(s):

Iakov Polyak ◽

Tobias Benighaus ◽

Eliot Boulanger ◽

Walter Thiel

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Free Energy Perturbation ◽

Energy Perturbation

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