ArticleJournal of computer-aided molecular design2016
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
Article in Journal of computer-aided molecular design, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Prediction of octanol-water partition coefficients for the SAMPL6-Journal of computer-aided molecular design · 2020Article
- Escaping Atom Types in Force Fields Using Direct Chemical Perception.Journal of chemical theory and computation · 2018Article
- Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.Journal of computer-aided molecular design · 2016Article
- Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Journal of computer-aided molecular design · 2016Article
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Authors and funding
3 authors.
Funding
Abstract
Alchemical transformation of solutes using classical fixed-charge force fields is a popular strategy for assessing the free energy of transfer in different environments. Accurate estimations of transfer between phases with significantly different polarities can be difficult because of the static nature of the force fields. Here, we report on an application of such calculations in the SAMPL5 experiment that also involves an effort in balancing solute and solvent interactions via their expected static dielectric constants. This strategy performs well with respect to predictive accuracy and correlation with unknown experimental values. We follow this by performing a series of retrospective investigations which highlight the potential importance of proper balancing in these systems, and we use a null hypothesis analysis to explore potential biases in the comparisons with experiment. The collective findings indicate that considerations of force field compatibility through dielectric behavior is a potential strategy for future improvements in transfer processes between disparate environments.
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