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J Chem Theory Comput. 2018 Nov 13;14(11):5834-5845. doi: 10.1021/acs.jctc.8b00768. Epub 2018 Oct 22.

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

Author information

1
School of Chemistry & Molecular Biosciences , University of Queensland , St Lucia , Queensland 4072 , Australia.
2
AIMMS Division of Molecular Toxicology, Department of Chemistry and Pharmaceutical Sciences, Faculty of Science , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.

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 (Δ Gwater) and solvation free enthalpies in the apolar solvent hexane (Δ Ghexane) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between Δ Gwater 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.

PMID:
30289710
DOI:
10.1021/acs.jctc.8b00768

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