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Gonçalves, Paulo F. B., Stassen, Hubert (2002) New approach to free energy of solvation applying continuum models to molecular dynamics simulation. Journal of Computational Chemistry, 23 (7). 706-714 doi:10.1002/jcc.10076

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Reference TypeJournal (article/letter/editorial)
TitleNew approach to free energy of solvation applying continuum models to molecular dynamics simulation
JournalJournal of Computational Chemistry
AuthorsGonçalves, Paulo F. B.Author
Stassen, HubertAuthor
Year2002 (May)Volume23
Issue7
PublisherWiley
DOIdoi:10.1002/jcc.10076Search in ResearchGate
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Mindat Ref. ID3147809Long-form Identifiermindat:1:5:3147809:6
GUID0
Full ReferenceGonçalves, Paulo F. B., Stassen, Hubert (2002) New approach to free energy of solvation applying continuum models to molecular dynamics simulation. Journal of Computational Chemistry, 23 (7). 706-714 doi:10.1002/jcc.10076
Plain TextGonçalves, Paulo F. B., Stassen, Hubert (2002) New approach to free energy of solvation applying continuum models to molecular dynamics simulation. Journal of Computational Chemistry, 23 (7). 706-714 doi:10.1002/jcc.10076
In(2002, May) Journal of Computational Chemistry Vol. 23 (7) Wiley

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Gonçalves, Paulo F. B., Stassen, Hubert (2003) Free energy of solvation from molecular dynamics simulations for low dielectric solvents. Journal of Computational Chemistry, 24 (14). 1758-1765 doi:10.1002/jcc.10294
Goncalves, Paulo F. B., Stassen, Hubert (2005) Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation. The Journal of Chemical Physics, 123 (21). 214109pp. doi:10.1063/1.2132282
Gonçalves, P. F. B., Stassen, H. (2004) Calculation of the free energy of solvation from molecular dynamics simulations. Pure and Applied Chemistry, 76 (1) 231-240 doi:10.1351/pac200476010231
Guvench, Olgun, Weiser, Jörg, Shenkin, Peter, Kolossváry, István, Still, W. Clark (2002) Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy. Journal of Computational Chemistry, 23 (2). 214-221 doi:10.1002/jcc.1167
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
Floris, F. M., Tomasi, J., Ahuir, J. L. Pascual (1991) Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation. Journal of Computational Chemistry, 12 (7). 784-791 doi:10.1002/jcc.540120703
Böes, Elvis S., Andrade, Jones de, Stassen, Hubert, Gonçalves, Paulo F.B. (2007) Computational study of anion solvation in nitrobenzene. Chemical Physics Letters, 436. 362-367 doi:10.1016/j.cplett.2007.01.063
Floris, F., Tomasi, J. (1989) Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation. Journal of Computational Chemistry, 10 (5). 616-627 doi:10.1002/jcc.540100504
Thompson, Helen Nathalia, Thompson, Claudia Elizabeth, Andrade Caceres, Rafael, Dardenne, Laurent Emmanuel, Netz, Paulo Augusto, Stassen, Hubert (2018) Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fields. Journal of Computational Chemistry, 39 (24). 2000-2011 doi:10.1002/jcc.25380
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
Paluch, Andrew S.; Ethier, Jeffrey G.; Varshney, Vikas (2025) Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation. Journal of Computational Chemistry, 46 (28). doi:10.1002/jcc.70252
 
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