SIGLEAvailable from British Library Document Supply Centre-DSC:98/03865 / BLDSC - British Library Document Supply CentreGBUnited Kingdo

Seishi Shimizu (2009038)

Shuntaro Chiba (1725838)

Tadaomi Furuta (160121)

The Journal of Physical Chemistry B

Fleming, J.

De Montfort Univ., Leicester (United Kingdom). Centre for Social Action

OpenGrey Repository

Building on the Trent Health Lifestyle Survey  (young people) - a wider picture

Shuntaro Chiba

Tadaomi Furuta

Seishi Shimizu

Crossref

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

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, as well as the further
optimization of the former to enable better agreement with QC interaction
energies. Such improvements would pave the way toward a rational and
systematic determination of the transferable force field parameters
for a number of important small molecule cosolvents

FigShare

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

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

Chiba, Shuntaro

Furuta, Tadaomi

Shimizu, Seishi

White Rose Research Online

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

https://figshare.com/articles/Kirkwood_Buff_Integrals_for_Aqueous_Urea_Solutions_Based_upon_the_Quantum_Chemical_Electrostatic_Potential_and_Interaction_Energies/3504494

Building on the Trent Health Lifestyle Survey (young people) - a wider picture

Abstract

Similar works

Full text

Available Versions

OpenGrey Repository

Crossref

FigShare

White Rose Research Online