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 Edward Mark · Journal of Chemical Theory and Computation · 2018
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 G water ) and solvation free enthalpies in the apolar solvent hexane (Δ G hexane ) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between Δ G 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 R 2 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 R 2 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.