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Morreale, Antonio, Gelpí, Josep Lluis, Luque, F. Javier, Orozco, Modesto (2003) Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of Computational Chemistry, 24 (13). 1610-1623 doi:10.1002/jcc.10323

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Reference TypeJournal (article/letter/editorial)
TitleContinuum and discrete calculation of fractional contributions to solvation free energy
JournalJournal of Computational Chemistry
AuthorsMorreale, AntonioAuthor
Gelpí, Josep LluisAuthor
Luque, F. JavierAuthor
Orozco, ModestoAuthor
Year2003 (October)Volume24
Issue13
PublisherWiley
DOIdoi:10.1002/jcc.10323Search in ResearchGate
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Mindat Ref. ID3147907Long-form Identifiermindat:1:5:3147907:7
GUID0
Full ReferenceMorreale, Antonio, Gelpí, Josep Lluis, Luque, F. Javier, Orozco, Modesto (2003) Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of Computational Chemistry, 24 (13). 1610-1623 doi:10.1002/jcc.10323
Plain TextMorreale, Antonio, Gelpí, Josep Lluis, Luque, F. Javier, Orozco, Modesto (2003) Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of Computational Chemistry, 24 (13). 1610-1623 doi:10.1002/jcc.10323
In(2003, October) Journal of Computational Chemistry Vol. 24 (13) Wiley

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Curutchet, Carles, Orozco, Modesto, Luque, F. Javier, Mennucci, Benedetta, Tomasi, Jacopo (2006) Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. Journal of Computational Chemistry, 27 (15). 1769-1780 doi:10.1002/jcc.20480
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
Forti, Flavio, Barril, Xavier, Luque, F. Javier, Orozco, Modesto (2008) Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. Journal of Computational Chemistry, 29 (4). 578-587 doi:10.1002/jcc.20814
Curutchet, Carles, Bofill, Josep María, Hernández, Begoña, Orozco, Modesto, Luque, F. Javier (2003) Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry, 24 (10). 1263-1275 doi:10.1002/jcc.10260
Curutchet, C., Salichs, A., Barril, X., Orozco, Modesto, Javier Luque, F. (2003) Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry, 24 (1). 32-45 doi:10.1002/jcc.10155
Soteras, Ignacio, Forti, Flavio, Orozco, Modesto, Luque, F. Javier (2009) Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies†. The Journal of Physical Chemistry B, 113 (27). 9330-9334 doi:10.1021/jp903514u
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
Luque, F. J., Orozco, M. (1997) Semiclassical-Continuum Approach to the Electrostatic Free Energy of Solvation. The Journal of Physical Chemistry B, 101 (28). 5573-5582 doi:10.1021/jp9617229
Alhambra, C., Luque, F. J., Orozco, Modesto (1994) Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials. Journal of Computational Chemistry, 15 (1). 12-22 doi:10.1002/jcc.540150103
Escaja, Núria, Gelpí, Josep Lluis, Orozco, Modesto, Rico, Manuel, Pedroso, Enrique, González, Carlos (2003) Four-Stranded DNA Structure Stabilized by a Novel G:C:A:T Tetrad. Journal Of The American Chemical Society, 125 (19) 5654-5662 doi:10.1021/ja0344157
 
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