Free-energy profiles, computation applications

An immediate consequence of our models is that the surfaces generated are free of troublesome geometric singularities that commonly occur in conventional solvent-accessible and solvent-excluded surfaces [146, 147] and impact computational stability of methods (see Fig. 12.2 for a smooth surface profile). Addition, without using ad hoc molecular surfaces, both our solvation models and the models of Dzubiella et al. significantly reduce the number of free parameters that users must "fit" or adjust in applications to real-world systems [136]. Our recent work shows that physical parameters i.e., pressure and surface tension, obtained from experimental data can be directly employed in our DG-based solvation models to achieve an accurate prediction of solvation energy [135]. 

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