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Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 231-240

http://dx.doi.org/10.1351/pac200476010231

Calculation of the free energy of solvation from molecular dynamics simulations

P. F. B. Gonçalves and H. Stassen

Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio Grande do Sul, 91540-000 Porto Alegre-RS, Brazil

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  • Wu Pan, Hu Xiangqian, Yang Weitao: λ-Metadynamics Approach To Compute Absolute Solvation Free Energy. Journal of Physical Chemistry Letters 2011, 2, 2099. <http://dx.doi.org/10.1021/jz200808x>
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  • Böes Elvis S., Bernardi Edson, Stassen Hubert, Gonçalves Paulo F.B.: Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model. Chemical Phys 2008, 344, 101. <http://dx.doi.org/10.1016/j.chemphys.2007.12.006>
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  • Goncalves Paulo F. B., Stassen Hubert: Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation. J Chem Phys 2005, 123, 214109. <http://dx.doi.org/10.1063/1.2132282>