Revised charge equilibration parameters for more accurate hydration free energies of alkanes
نویسندگان
چکیده
منابع مشابه
Comment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+".
Accurate experimental values for the free energies of hydration, or the free energies of solvation, of the H+, OH-, and H3O ions are of fundamental importance. By use of the most accurate value for the free energy of solvation of H+, the known value for the free energy of solvation of water, and the known values for the gas phase and aqueous phase deprotonation of water, the corresponding exper...
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Continuum solvation methods are frequently used to increase the efficiency of computational methods to estimate free energies. In this paper, we have evaluated how well such methods estimate the nonpolar solvation free-energy change when a ligand binds to a protein. Three different continuum methods at various levels of approximation were considered, viz., the polarized continuum model (PCM), a...
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Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Stat...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2010
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2009.09.061