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

doi:10.1021/acs.jctc.8b00768

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

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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 (ΔG^water) and solvation free enthalpies in the apolar solvent hexane (ΔG^hexane) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between ΔG^water 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 language	English
Pages (from-to)	5834-5845
Number of pages	12
Journal	Journal of Chemical Theory and Computation
Volume	14
Issue number	11
Early online date	5 Oct 2018
DOIs	https://doi.org/10.1021/acs.jctc.8b00768
Publication status	Published - 13 Nov 2018

Funding

*Tel.: +61 7 336 54180. Fax: +61 7 336 53872. E-mail: a.e. [email protected]. ORCID Martin Stroet: 0000-0002-9570-2376 Bertrand Caron: 0000-0003-2305-1452 Daan P. Geerke: 0000-0002-5262-6166 Alpeshkumar K. Malde: 0000-0002-8181-1619 Alan E. Mark: 0000-0001-5880-4798 Funding This work was funded from the Australian Grants Commission (Grants DP150101097 and DP180101421) with the assistance of high-performance computing resources provided through the National Computational Merit Allocation Scheme supported by the Australian Government (Project m72). Notes The authors declare no competing financial interest. The research data (and/or materials) supporting this publication can be accessed and are made freely available for academic (noncommercial) use at http://atb.uq.edu.au.

Funders	Funder number
Australian Government	m72
Australian Grants Commission
Australian Research Council	DP150101097, DP180101421

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10.1021/acs.jctc.8b00768

acs.jctc.8b00768_Automated Topology Builder Version 3.0_Prediction of Solvation Free Enthalpies in Water and HexaneFinal published version, 1.43 MBLicence: Article 25fa Dutch Copyright Act

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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.",

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

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