Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models-Reference-Cited by-同舟云学术

Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models

Published:2007-10-27 Issue:6 Volume:3 Page:2068-2082
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Whitfield Troy W.¹,Varma Sameer¹,Harder Edward¹,Lamoureux Guillaume¹,Rempe Susan B.¹,Roux Benoit¹

Affiliation:

1. Biosciences Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, Computational Bioscience Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, and Department of Biochemistry, University of Chicago, Chicago, Illinois 60615

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct700172b

Reference72 articles.

1. Water–water and water–ion potential functions including terms for many body effects

2. Ion solvation in polarizable water: molecular dynamics simulations

3. Potential energy function for cation-peptide interactions: Anab initio study

4. Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field

5. Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field

Cited by 86 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside;Journal of Computational Chemistry;2024-06-26

2. MD Simulation and Analysis of the Pair Correlation Functions, Self-Diffusion Coefficients and Orientational Correlation Times in Aqueous KCl Solutions at Different Temperatures and Concentrations;Journal of Solution Chemistry;2024-03-13

3. Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations;Journal of Chemical Theory and Computation;2023-08-02

4. Binding of carboxylate and water to monovalent cations;Physical Chemistry Chemical Physics;2023

5. The voltage-sensing domain of a hERG1 mutant is a cation-selective channel;Biophysical Journal;2022-12