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Orozco, Modesto, Jorgensen, William L., Luque, F.J. (1993) Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. Journal of Computational Chemistry, 14 (12). 1498-1503 doi:10.1002/jcc.540141212

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Reference TypeJournal (article/letter/editorial)
TitleComparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules
JournalJournal of Computational Chemistry
AuthorsOrozco, ModestoAuthor
Jorgensen, William L.Author
Luque, F.J.Author
Year1993 (December)Volume14
Issue12
PublisherWiley
DOIdoi:10.1002/jcc.540141212Search in ResearchGate
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Mindat Ref. ID3146027Long-form Identifiermindat:1:5:3146027:3
GUID0
Full ReferenceOrozco, Modesto, Jorgensen, William L., Luque, F.J. (1993) Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. Journal of Computational Chemistry, 14 (12). 1498-1503 doi:10.1002/jcc.540141212
Plain TextOrozco, Modesto, Jorgensen, William L., Luque, F.J. (1993) Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. Journal of Computational Chemistry, 14 (12). 1498-1503 doi:10.1002/jcc.540141212
In(1993, December) Journal of Computational Chemistry Vol. 14 (12) Wiley

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Carlson, Heather A., Nguyen, Toan B., Orozco, Modesto, Jorgensen, William L. (1993) Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. Journal of Computational Chemistry, 14 (10). 1240-1249 doi:10.1002/jcc.540141013
Bachs, M., Luque, F. J., Orozco, Modesto (1994) Optimization of solute cavities and van der Waals parameters inab initio MST-SCRF calculations of neutral molecules. Journal of Computational Chemistry, 15 (4). 446-454 doi:10.1002/jcc.540150408
Luque, F. J., Bachs, M., Orozco, Modesto (1994) An optimized AM1/MST method for the MST-SCRF representation of solvated systems. Journal of Computational Chemistry, 15 (8). 847-857 doi:10.1002/jcc.540150806
Orozco, Modesto, Bachs, M., Luque, F. J. (1995) Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians. Journal of Computational Chemistry, 16 (5). 563-575 doi:10.1002/jcc.540160505
Orozco, Modesto, Luque, F.J. (1993) Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. Journal of Computational Chemistry, 14 (5). 587-602 doi:10.1002/jcc.540140512
Orozco, Modesto, Luque, F.J. (1993) Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics. Journal of Computational Chemistry, 14 (8). 881-894 doi:10.1002/jcc.540140802
Muñoz, J., Barril, X., Hernández, B., Orozco, Modesto, Luque, F. Javier (2002) Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. Journal of Computational Chemistry, 23 (5). 554-563 doi:10.1002/jcc.10055
Orozco, Modesto, Luque, F.J. (1994) Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions. Chemical Physics, 182. 237-248 doi:10.1016/0301-0104(94)00029-8
Luque, F. J., Bachs, M., Alem�n, C., Orozco, Modesto (1996) Extension of MST/SCRF method to organic solvents:Ab initio and semiempirical parametrization for neutral solutes in CCl4. Journal of Computational Chemistry, 17 (7). 806-820 doi:10.1002/(sici)1096-987x(199605)17:7<806::aid-jcc5>3.0.co;2-w
Curutchet, Carles, Orozco, Modesto, Luque, F. Javier (2001) Solvation in octanol: parametrization of the continuum MST model. Journal of Computational Chemistry, 22 (11). 1180-1193 doi:10.1002/jcc.1076
Curutchet, Carles, Cramer, Christopher J., Truhlar, Donald G., Ruiz-López, Manuel F., Rinaldi, Daniel, Orozco, Modesto, Luque, F. Javier (2003) Electrostatic component of solvation: Comparison of SCRF continuum models. Journal of Computational Chemistry, 24 (3). 284-297 doi:10.1002/jcc.10143
 
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