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Gao, Jiali (1992) Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials. The Journal of Physical Chemistry, 96 (2). 537-540 doi:10.1021/j100181a009

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Reference TypeJournal (article/letter/editorial)
TitleAbsolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials
JournalThe Journal of Physical Chemistry
AuthorsGao, JialiAuthor
Year1992 (January)Volume96
Issue2
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/j100181a009Search in ResearchGate
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Mindat Ref. ID8024165Long-form Identifiermindat:1:5:8024165:8
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Full ReferenceGao, Jiali (1992) Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials. The Journal of Physical Chemistry, 96 (2). 537-540 doi:10.1021/j100181a009
Plain TextGao, Jiali (1992) Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials. The Journal of Physical Chemistry, 96 (2). 537-540 doi:10.1021/j100181a009
In(1992, January) The Journal of Physical Chemistry Vol. 96 (2) American Chemical Society (ACS)

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Gao, Jiali (1992) Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in water. The Journal of Physical Chemistry, 96 (15). 6432-6439 doi:10.1021/j100194a061
Bhattacharyya, Sudeep, Stankovich, Marian T., Truhlar, Donald G., Gao, Jiali (2007) Combined Quantum Mechanical and Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase, and Cholesterol Oxidase†. The Journal of Physical Chemistry A, 111 (26). 5729-5742 doi:10.1021/jp071526+
Shao, Lei, Yu, Hsiang-Ai, Gao, Jiali (1998) XSOL, a Combined Integral Equation (XRISM) and Quantum Mechanical Solvation Model:  Free Energies of Hydration and Applications to Solvent Effects on Organic Equilibria. The Journal of Physical Chemistry A, 102 (50). 10366-10373 doi:10.1021/jp982643v
Jorgensen, William L., Gao, Jiali (1986) Monte Carlo simulations of the hydration of ammonium and carboxylate ions. The Journal of Physical Chemistry, 90 (10). 2174-2182 doi:10.1021/j100401a037
Ding, Yanbo, Bernardo, Dan N., Krogh-Jespersen, Karsten, Levy, Ronald M. (1995) Solvation Free Energies of Small Amides and Amines from Molecular Dynamics/Free Energy Perturbation Simulations Using Pairwise Additive and Many-Body Polarizable Potentials. The Journal of Physical Chemistry, 99 (29). 11575-11583 doi:10.1021/j100029a040
Marchi, Massimo, Sprik, Michiel, Klein, Michael L. (1988) Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation. The Journal of Physical Chemistry, 92 (12). 3625-3629 doi:10.1021/j100323a059
Wierzchowski, S. J., Monson, P. A. (2007) Calculation of Free Energies and Chemical Potentials for Gas Hydrates Using Monte Carlo Simulations. The Journal of Physical Chemistry B, 111 (25). 7274-7282 doi:10.1021/jp068325a
Tidor, Bruce (1993) Simulated annealing on free energy surfaces by a combined molecular dynamics and Monte Carlo approach. The Journal of Physical Chemistry, 97 (5). 1069-1073 doi:10.1021/j100107a015
Jorgensen, William L., Gao, Jiali, Ravimohan, C. (1985) Monte Carlo simulations of alkanes in water: hydration numbers and the hydrophobic effect. The Journal of Physical Chemistry, 89 (16). 3470-3473 doi:10.1021/j100262a010
Gao, Jiali (1994) Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw.pi.* Blue Shift of Acetone. Journal Of The American Chemical Society, 116 (20) 9324-9328 doi:10.1021/ja00099a059
Wu, Emilia L., Wong, Kin-Yiu, Zhang, Xin, Han, Keli, Gao, Jiali (2009) Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation. The Journal of Physical Chemistry B, 113 (8). 2477-2485 doi:10.1021/jp808182y
 
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