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Reddy, M. Rami, Erion, Mark D. (1999) Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length. Journal of Computational Chemistry, 20 (10). 1018-1027 doi:10.1002/(sici)1096-987x(19990730)20:10<1018::aid-jcc4>3.0.co;2-b

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Reference TypeJournal (article/letter/editorial)
TitleCalculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length
JournalJournal of Computational Chemistry
AuthorsReddy, M. RamiAuthor
Erion, Mark D.Author
Year1999 (July 30)Volume20
Issue10
PublisherWiley
DOIdoi:10.1002/(sici)1096-987x(19990730)20:10<1018::aid-jcc4>3.0.co;2-bSearch in ResearchGate
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Mindat Ref. ID3147136Long-form Identifiermindat:1:5:3147136:7
GUID0
Full ReferenceReddy, M. Rami, Erion, Mark D. (1999) Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length. Journal of Computational Chemistry, 20 (10). 1018-1027 doi:10.1002/(sici)1096-987x(19990730)20:10<1018::aid-jcc4>3.0.co;2-b
Plain TextReddy, M. Rami, Erion, Mark D. (1999) Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length. Journal of Computational Chemistry, 20 (10). 1018-1027 doi:10.1002/(sici)1096-987x(19990730)20:103.0.co;2-b
In(1999, July) Journal of Computational Chemistry Vol. 20 (10) Wiley

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Reddy, M. Rami, Singh, U. C., Erion, Mark D. (2007) Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies. Journal of Computational Chemistry, 28 (2). 491-494 doi:10.1002/jcc.20510
Erion, Mark D., Reddy, M. Rami (1995) Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study. Journal of Computational Chemistry, 16 (12). 1513-1521 doi:10.1002/jcc.540161208
Reddy, M. Rami, Singh, U. C., Erion, Mark D. (2004) Development of a Quantum Mechanics-Based Free-Energy Perturbation Method:  Use in the Calculation of Relative Solvation Free Energies. Journal Of The American Chemical Society, 126 (20) 6224-6225 doi:10.1021/ja049281r
Cummins, Peter L., Gready, Jill E. (1999) Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules. Journal of Computational Chemistry, 20 (10). 1028-1038 doi:10.1002/(sici)1096-987x(19990730)20:10<1028::aid-jcc5>3.0.co;2-7
Cullen, John (1999) Is GVB-CI superior to CASSCF?. Journal of Computational Chemistry, 20 (10). 999-1008 doi:10.1002/(sici)1096-987x(19990730)20:10<999::aid-jcc2>3.0.co;2-a
Reddy, M. Rami, Erion, Mark D. (2001) Calculation of Relative Binding Free Energy Differences for Fructose 1,6-Bisphosphatase Inhibitors Using the Thermodynamic Cycle Perturbation Approach. Journal Of The American Chemical Society, 123 (26) 6246-6252 doi:10.1021/ja0103288
Reddy, M. Rami, Erion, Mark D., Agarwal, Atul, Viswanadhan, Vellarkad N., McDonald, D. Quentin, Still, W. Clark (1998) Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields. Journal of Computational Chemistry, 19 (7). 769-780 doi:10.1002/(sici)1096-987x(199805)19:7<769::aid-jcc7>3.0.co;2-o
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Aplincourt, P., Ruiz-L�pez, M. F., Assfeld, X., Bohr, F. (1999) Structure of isolated and solvated peroxyl radicals. Journal of Computational Chemistry, 20 (10). 1039-1048 doi:10.1002/(sici)1096-987x(19990730)20:10<1039::aid-jcc6>3.0.co;2-0
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