Molecular simulation of absolute hydration Gibbs energies of polar compounds

Garrido, N. M. and Queimada, A. J. and Jorge, M. and Economou, I. G. and Macedo, E. A. (2010) Molecular simulation of absolute hydration Gibbs energies of polar compounds. Fluid Phase Equilibria, 296 (2). pp. 110-115. ISSN 0378-3812 (https://doi.org/10.1016/j.fluid.2010.02.041)

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Abstract

In this work, we present simulation-based predictions of the absolute hydration energy for several simple polar molecules with different functional groups, as well as for more complex multifunctional molecules. Our calculations were performed using the thermodynamic integration methodology where electrostatic and non-polar interactions were treated separately, allowing for a stable transition path between the end-points of the integration. An appropriate methodology for the analytical integration of the simulation data was applied. We compare the performance of three popular molecular mechanics force fields: TraPPE. Gromos and OPLS-AA for the description of solute atoms in MSPC/E water. It is observed that these force fields generally perform well for the simpler molecules, but are less accurate when multifunctional molecules are considered.

ORCID iDs

Garrido, N. M., Queimada, A. J., Jorge, M. ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Economou, I. G. and Macedo, E. A.;
  • Item type:Article
    ID code:42583
    Dates:
    Date
    Event
    25 September 2010
    Published
    Notes:Notice: This is the author’s version of a work that was accepted for publication in Fluid Phase Equilibria. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Fluid Phase Equilibria, [296, 2, (2010)] DOI:10.1016/j.fluid.2010.02.041
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 16:45
    Last modified:25 Nov 2024 01:07
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42583
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