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Department of Chemistry
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Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.
The journal of physical chemistry. B Jun, 2014 | Pubmed ID: 24299013
Using interpolation for fast and accurate calculation of ion-ion interactions.
The journal of physical chemistry. B Jul, 2014 | Pubmed ID: 24625086
A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration.
The journal of physical chemistry. B Jun, 2014 | Pubmed ID: 24702668
TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives.
Journal of chemical theory and computation Sep, 2014 | Pubmed ID: 25221446
Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion.
The Journal of chemical physics Dec, 2014 | Pubmed ID: 25494789
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
Journal of computer-aided molecular design 11, 2016 | Pubmed ID: 27573982
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
Journal of computer-aided molecular design 11, 2016 | Pubmed ID: 27632227
How Water's Properties Are Encoded in Its Molecular Structure and Energies.
Chemical reviews Oct, 2017 | Pubmed ID: 28949513
Computational Signaling Protein Dynamics and Geometric Mass Relations in Biomolecular Diffusion.
The journal of physical chemistry. B 05, 2018 | Pubmed ID: 29510047
Oklahoma State University
Elham Fazelpour1,
Christopher J. Fennell1
1Department of Chemistry, Oklahoma State University
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