(Q37414326)

20 August 2017

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions (English)

1 reference

20 August 2017

Yuchun Lin

1

1 reference

20 August 2017

Andrij Baumketner

2

1 reference

20 August 2017

Shaozhong Deng

3

1 reference

20 August 2017

Zhenli Xu

4

1 reference

20 August 2017

Donald Jacobs

5

1 reference

20 August 2017

Wei Cai

6

1 reference

20 August 2017

language of work or name

English

0 references

publication date

1 October 2009

1 reference

Journal of Chemical Physics

20 August 2017

1 reference

20 August 2017

131

1 reference

20 August 2017

15

1 reference

20 August 2017

154103

1 reference

A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field

20 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Image charge approximations of reaction fields in solvents with arbitrary ionic strength

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Order N algorithm for computation of electrostatic interactions in biomolecular systems

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Modeling electrostatic effects in proteins

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Electrostatic basis for enzyme catalysis

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Electrostatics calculations: latest methodological advances

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Improving implicit solvent simulations: a Poisson-centric view

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

An efficient hybrid explicit/implicit solvent method for biomolecular simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Recent advances in the development and application of implicit solvent models in biomolecule simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Free energy landscape of protein folding in water: Explicit vs. implicit solvent

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Generalized born models of macromolecular solvation effects

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Tanford-Kirkwood electrostatics for protein modeling.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Molecular dynamics simulations of biomolecules: long-range electrostatic effects

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Classical electrostatics in biology and chemistry

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Calculations of electrostatic interactions in biological systems and in solutions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Molecular mechanics in biology: from structure to function, taking account of solvation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Nonperiodic boundary conditions for solvated systems

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Roles of electrostatic interaction in proteins.

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Nature of biological electron transfer

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Electrostatic calculations for an ion channel. I. Energy and potential profiles and interactions between ions

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

On the Ewald artifacts in computer simulations. The test-case of the octaalanine peptide with charged termini

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

A mean field approach for molecular simulations of fluid systems

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Accelerated Poisson-Boltzmann calculations for static and dynamic systems

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

Die Berechnung optischer und elektrostatischer Gitterpotentiale

2 September 2018

1 reference

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

21 January 2018

1 reference

A fast algorithm for particle simulations

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

A Non-Iterative Matrix Method for Constraint Molecular Dynamics Simulations

21 January 2018

1 reference

GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

1 reference

Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2774344

A Poisson–Boltzmann dynamics method with nonperiodic boundary condition

2 October 2018

1 reference

GROMACS 3.0: a package for molecular simulation and trajectory analysis

21 January 2018

1 reference

Fast Boundary Element Method for the Linear Poisson−Boltzmann Equation

21 January 2018

1 reference

Dielectric permittivity profiles of confined polar fluids

21 January 2018

1 reference

12 December 2020

Calculation of the electric potential in the active site cleft due to alpha-helix dipoles

1 reference

12 December 2020

Dielectric response of a polar fluid trapped in a spherical nanocavity

1 reference

12 December 2020

Isotropic periodic sum: a method for the calculation of long-range interactions.

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3245232

1 reference

20 August 2017

1 reference

20 August 2017

PubMed publication ID

20568843

1 reference