(Q33998210)

30 July 2017

title

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics (English)

1 reference

30 July 2017

4

Gregory A Voth

1 reference

30 July 2017

Takefumi Yamashita

1

1 reference

30 July 2017

Yuxing Peng

series ordinal

2

1 reference

30 July 2017

Chris Knight

series ordinal

3

1 reference

30 July 2017

publication date

1 December 2012

1 reference

Journal of Chemical Theory and Computation

30 July 2017

published in

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30 July 2017

volume

8

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30 July 2017

issue

12

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30 July 2017

page(s)

4863-4875

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Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

30 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Multiscale reactive molecular dynamics

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

The membrane modulates internal proton transfer in cytochrome c oxidase

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Insights into the mechanism of proton transport in cytochrome c oxidase

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Real-world predictions from ab initio molecular dynamics simulations

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

An aqueous H+ permeation pathway in the voltage-gated proton channel Hv1.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

QM/MM methods for biomolecular systems

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Special pair dance and partner selection: elementary steps in proton transport in liquid water

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

An efficient ring polymer contraction scheme for imaginary time path integral simulations

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Proton transport behavior through the influenza A M2 channel: insights from molecular simulation

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Computer simulation of proton solvation and transport in aqueous and biomolecular systems

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Protons may leak through pure lipid bilayers via a concerted mechanism

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Infrared Spectrum of the Hydrated Proton in Water.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Computer simulation of sedimentation of ionic systems using the Wolf method.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

A refined MS-EVB model for proton transport in aqueous environments.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

The curious case of the hydrated proton.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Structure and dynamics of concentrated hydrochloric acid solutions.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Kinetics of proton migration in liquid water.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Coarse-graining in interaction space: a systematic approach for replacing long-range electrostatics with short-range potentials.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Unusual "amphiphilic" association of hydrated protons in strong acid solution.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

A multistate empirical valence bond description of protonatable amino acids

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4120847

Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

29 October 2018

1 reference

12 December 2020

Properties of hydrated excess protons near phospholipid bilayers

1 reference

12 December 2020

Hydrated excess proton at water-hydrophobic interfaces

1 reference

12 December 2020

Coarse-graining in interaction space: an analytical approximation for the effective short-ranged electrostatics

1 reference

12 December 2020

A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems

1 reference

12 December 2020

QM/MM simulation of liquid water with an adaptive quantum region

1 reference

12 December 2020

Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion

1 reference

12 December 2020

The Wolf method applied to the liquid-vapor interface of water

1 reference

12 December 2020

Proton solvation and transport in hydrated nafion

1 reference

12 December 2020

Excess protons in water-acetone mixtures

1 reference

12 December 2020

An improved multistate empirical valence bond model for aqueous proton solvation and transport

1 reference

12 December 2020

Investigating hydroxide anion interfacial activity by classical and multistate empirical valence bond molecular dynamics simulations

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT3006437

1 reference

30 July 2017

1 reference

30 July 2017

1 reference