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Kirkwood-Buff Integrals for Aqueous Urea Solutions Based upon the Quantum Chemical Electrostatic Potential and Interaction Energies

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JournalJournal of Physical Chemistry B
DateAccepted/In press - Jul 2016
DateE-pub ahead of print (current) - 19 Jul 2016
Issue number31
Volume120
Pages (from-to)7714-7723
Early online date19/07/16
Original languageEnglish

Abstract

Cosolvents, such as urea, affect protein folding and binding, and the solubility of solutes. The modeling of cosolvents has been facilitated significantly by the rigorous Kirkwood-Buff (KB) theory of solutions, which can describe structural thermodynamics over the entire composition range of aqueous cosolvent mixtures based only on the solution density and the KB integrals (KBIs), i.e., the net excess radial distribution functions from the bulk. Using KBIs to describe solution thermodynamics has given rise to a clear guideline that an accurate prediction of KBIs is equivalent to accurate modeling of cosolvents. Taking urea as an example, here we demonstrate that an improvement in the prediction of KBIs comes from an improved reproduction of high-level quantum chemical (QC) electrostatic potential and molecular pairwise interaction energies. This rational approach to the improvement of the KBI prediction stems from a comparison of existing force fields, AMOEBA, and the generalized AMBER force field (GAFF), as well as the further optimization of the former to enable better agreement with QC interaction energies. Such improvements would pave the way towards a rational and systematic determination of the transferable force field parameters for a number of important small molecule cosolvents.

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© American Chemical Society, 2016. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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