Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Martin Stroet, Bertrand Caron, Koen M. Visscher, Daan P. Geerke, Alpeshkumar K. Malde, Alan E. Mark*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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Abstract

The ability of atomic interaction parameters generated using the Automated Topology Builder and Repository version 3.0 (ATB3.0) to predict experimental hydration free enthalpies (ΔGwater) and solvation free enthalpies in the apolar solvent hexane (ΔGhexane) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between ΔGwater values calculated using the ATB3.0 and experiment is 3.8 kJ·mol-1. The slope of the line of best fit is 1.00, the intercept -1.0 kJ·mol-1, and the R2 0.90. For the more restricted set of 239 molecules used to validate OPLS3 (J. Chem. Theory Comput. 2016, 12, 281-296, DOI: 10.1021/acs.jctc.5b00864) the AUE using the ATB3.0 is just 2.7 kJ·mol-1 and the R2 0.93. A roadmap for further improvement of the ATB parameters is presented together with a discussion of the challenges of validating force fields against the available experimental data.

Original languageEnglish
Pages (from-to)5834-5845
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume14
Issue number11
Early online date5 Oct 2018
DOIs
Publication statusPublished - 13 Nov 2018

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