ArticleChemical physics letters2010
Revised Charge Equilibration Parameters for More Accurate Hydration Free Energies of Alkanes.
Article in Chemical physics letters, 2010. 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, 11 citations in OpenAlex.
- Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest.Frontiers in chemistry · 2019Review
- Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Biochimica et biophysica acta · 2012Review
- Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields.Journal of computational chemistry · 2012Article
- Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.Chemical physics letters · 2011Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
We present a refined alkane charge equilibration (CHEQ) force field, improving our previously reported CHEQ alkane force field[1] to better reproduce experimental hydration free energies. Experimental hydration free energies of ethane, propane, butane, pentane, hexane, and heptane are reproduced to within 3.6% on average. We demonstrate that explicit polarization results in a shift in molecular dipole moment for water molecules associated with the alkane molecule. We also show that our new parameters do not have a significant effect on the alkane-water interactions as measured by the radial distribution function (RDF).
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