Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling-Reference-Cited by-同舟云学术

Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling

Published:2018-02-03 Issue:2 Volume:14 Page:1020-1032
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chakravorty Arghya¹^ORCID,Jia Zhe¹,Li Lin¹,Zhao Shan²,Alexov Emil¹^ORCID

Affiliation:

1. Computational Biophysics and Bioinformatics, Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634, United States

2. Departement of Mathematics, College of Arts and Sciences, University of Alabama, Tuscaloosa, Alabama 35487, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00756

Reference56 articles.

1. Implicit solvent models

2. Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations

3. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

4. Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculations

5. Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations

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