Six-site polarizable model of water based on the classical Drude oscillator (Q36581732)

15 August 2017

Six-site polarizable model of water based on the classical Drude oscillator (English)

1 reference

15 August 2017

Wenbo Yu

1

1 reference

15 August 2017

Pedro E M Lopes

series ordinal

2

1 reference

15 August 2017

Benoît Roux

series ordinal

3

1 reference

15 August 2017

Alexander D MacKerell

series ordinal

4

1 reference

15 August 2017

language of work or name

English

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publication date

1 January 2013

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Journal of Chemical Physics

15 August 2017

1 reference

15 August 2017

138

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15 August 2017

3

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15 August 2017

034508

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The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces

15 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Recent Developments and Applications of the CHARMM force fields

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

The large quadrupole of water molecules

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

A Combined Experimental and Theoretical Study of Ion Solvation in Liquid N-Methylacetamide

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

CHARMM: the biomolecular simulation program

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Optimization by Simulated Annealing

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

A general purpose model for the condensed phases of water: TIP4P/2005

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Density-functional exchange-energy approximation with correct asymptotic behavior

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Canonical dynamics: Equilibrium phase-space distributions

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

On the origin of the electrostatic potential difference at a liquid-vacuum interface

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Polarizable empirical force field for aromatic compounds based on the classical drude oscillator

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Diffusion coefficient and shear viscosity of rigid water models

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Dielectric constant of ices and water: a lesson about water interactions.

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

What ice can teach us about water interactions: a critical comparison of the performance of different water models.

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3562330

Comparison of simple potential functions for simulating liquid water

20 September 2018

1 reference

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

Improved simulation of liquid water by molecular dynamics

21 January 2018

1 reference

Zur Elektronentheorie der Metalle

21 January 2018

1 reference

Zur Elektronentheorie der Metalle; II. Teil. Galvanomagnetische und thermomagnetische Effecte

21 January 2018

1 reference

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

21 January 2018

1 reference

A polarizable model of water for molecular dynamics simulations of biomolecules

21 January 2018

1 reference

An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H[sub 2]O

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

Remarks concerning the Clausius-Mossotti Law

21 January 2018

1 reference

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids

21 January 2018

1 reference

Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems

21 January 2018

1 reference

Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen

21 January 2018

1 reference

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

21 January 2018

1 reference

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

21 January 2018

1 reference

Computer simulation and the dielectric constant of polarizable polar systems

21 January 2018

1 reference

On the calculation of the frequency-dependent dielectric constant in computer simulations

21 January 2018

1 reference

A simple polarizable model of water based on classical Drude oscillators

21 January 2018

1 reference

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

21 January 2018

1 reference

A classical polarizable model for simulations of water and ice

21 January 2018

1 reference

12 December 2020

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

1 reference

12 December 2020

A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel

1 reference

12 December 2020

A second generation distributed point polarizable water model

1 reference

12 December 2020

Attraction of iodide ions by the free water surface, revealed by simulations with a polarizable force field based on Drude oscillators

1 reference

12 December 2020

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

1 reference

12 December 2020

Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: an approximate moment expansion

1 reference

12 December 2020

Separable dual-space Gaussian pseudopotentials

1 reference

12 December 2020

Density maximum and polarizable models of water

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4774577

1 reference

15 August 2017

1 reference

15 August 2017

PubMed publication ID

23343286

1 reference