(Q42399158)

29 October 2017

Charge hydration asymmetry: the basic principle and how to use it to test and improve water models (English)

1 reference

29 October 2017

Abhishek Mukhopadhyay

1

1 reference

29 October 2017

Andrew T Fenley

2

1 reference

29 October 2017

Igor S Tolokh

3

1 reference

29 October 2017

Alexey V Onufriev

4

1 reference

29 October 2017

language of work or name

English

0 references

publication date

7 August 2012

1 reference

Journal of Physical Chemistry B

29 October 2017

1 reference

29 October 2017

116

1 reference

29 October 2017

32

1 reference

29 October 2017

9776-9783

1 reference

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

29 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

A strategy for reducing gross errors in the generalized Born models of implicit solvation.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

The large quadrupole of water molecules

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Modeling aqueous solvation with semi-explicit assembly

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Electrostatics of strongly charged biological polymers: ion-mediated interactions and self-organization in nucleic acids and proteins

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Site-renormalised molecular fluid theory: on the utility of a two-site model of water.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Ion pairing in molecular simulations of aqueous alkali halide solutions

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Charge asymmetries in hydration of polar solutes.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

28 May 2018

Implicit solvent models

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Principles of selective ion transport in channels and pumps

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Modeling water, the hydrophobic effect, and ion solvation

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Electrostatics of nanosystems: application to microtubules and the ribosome

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Classical electrostatics in biology and chemistry

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Calculations of electrostatic interactions in biological systems and in solutions

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Hydrogen bonding and biological specificity analysed by protein engineering

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Restoring charge asymmetry in continuum electrostatics calculations of hydration free energies.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Ion solvation thermodynamics from simulation with a polarizable force field

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

1 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3482486

Dependence of ion hydration on the sign of the ion's charge

1 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22762271

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Competition of hydrophobic and Coulombic interactions between nanosized solutes

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22762271

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/JP305226J

1 reference

29 October 2017

1 reference

29 October 2017

PubMed publication ID

22762271

1 reference