GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions
Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of the Gibbs free energy of solvation and thus relative solubilities. In our previous work (A. Mecklenfeld, G. Raabe. J. Chem. Theory Comput. 13...
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International Association of Physical Chemists (IAPC),
2020-06-01T00:00:00Z.
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