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Jacek Dziedzic, Stephen J. Fox, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris Large-scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein International Journal of Quantum Chemistry 113

Version of Record online: 28 MAR 2012 | DOI: 10.1002/qua.24075

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When employing implicit solvation models great care is required in the selection of a number of numerical parameters in order to obtain accurate and physically relevant results. This article presents a detailed study of how these parameters can affect the calculation of solvation and binding energies of large biomolecules in solution and provides a recipe for their optimal selection for routine “production” calculations.

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