ArticleJournal of chemical theory and computation2019
Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software.Journal of chemical theory and computation · 2023Article
- Forces Driving a Magic Bullet to Its Target: Revisiting the Role of Thermodynamics in Drug Design, Development, and Optimization.Life (Basel, Switzerland) · 2022Review
- Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies.Physical chemistry chemical physics : PCCP · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Molecular simulations begin with an underlying energy model or force field and from this can predict diverse physical properties. However, force fields were often developed with relatively limited data sets, yet accuracy for diverse properties across a broad chemical space is desirable; therefore, tests of such accuracy are particularly important. Here, to this end, we calculated 237 infinite dilution activity coefficients (IDACs), comparing with experimental values from NIST's ThermoML database. We found that calculated IDAC values correlate strongly with experiment (Pearson R of 0.92 ± 0.01) and allow us to identify specific functional groups that appear to present challenges to the force field employed. One potentially valuable aspect of IDACs, as compared to solvation free energies, which have been frequently employed as force field tests, is that the same molecules serve both as solutes and solvents in different cases, allowing us to ensure that force fields are not overly tuned to one particular environment or solvent.
Identifiers
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Registered trials
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