Health AI Central
Share:
Peer-Reviewed Publication
J Chem Theory Comput2023;19(15):5142-5150.August 8, 2023Journal Article

Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation.

Hao Hu1,2, Weitao Yang3, Shubin Liu4,5
1Department of Biochemistry and Biophysics, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
2Polaris Quantum Biotech Inc., Suite 205, 201 W Main St., Durham, North Carolina 27701, United States.
3Department of Chemistry, Duke University, Durham, North Carolina 27708, United States.
4Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, United States.
5Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290, United States.
PubMed DOI

Abstract

We develop an efficient method to compute the electrostatic component of the solvation free energy via the two-point Padé approximation. The Padé approximant uses four parameters to describe the electrostatic free energy change of the solvation process, which could be readily determined from four thermodynamic properties obtained in two simulations, namely, the first- and second-order free energy…

Create a free account to keep reading

Free members get 10 full research views every month across publications, clinical trials, FDA clearances, adverse events, and NIH grants. No credit card required.

Create Free AccountSign In

Want unlimited research access? See Pro plans

Data Accuracy Notice: Research intelligence on Health AI Central is aggregated from public sources (PubMed, ClinicalTrials.gov, FDA, NIH, CMS, and others) and refreshed nightly. Classifications and derived metrics are produced by automated methods described in our Methodology. We recommend verifying critical data points against the primary sources before making decisions.