(Q36781053)

16 August 2017

1 reference

title

Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum (English)

1 reference

16 August 2017

2

1 reference

16 August 2017

Michael J Schnieders

1

1 reference

16 August 2017

Pengyu Ren

series ordinal

3

1 reference

16 August 2017

Jay W Ponder

series ordinal

4

1 reference

16 August 2017

language of work or name

English

0 references

publication date

1 March 2007

1 reference

Journal of Chemical Physics

16 August 2017

1 reference

16 August 2017

126

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16 August 2017

124114

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16 August 2017

12

1 reference

16 August 2017

Implicit solvent models

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Electrostatics in computational protein design

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Improving implicit solvent simulations: a Poisson-centric view

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson-Boltzmann method

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Computational protein design is a challenge for implicit solvation models

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Force fields for protein simulations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Electrostatics of nanosystems: application to microtubules and the ribosome

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

29 September 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

De novo protein design: fully automated sequence selection

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

NMR structure of the 35-residue villin headpiece subdomain

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Two crystal structures of the B1 immunoglobulin-binding domain of streptococcal protein G and comparison with NMR

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Structural studies of the engrailed homeodomain

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Classical electrostatics in biology and chemistry

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

27 June 2018

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy

21 January 2018

1 reference

Generalized coarse-grained model based on point multipole and Gay-Berne potentials.

21 January 2018

1 reference

A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Focusing of electric fields in the active site of Cu-Zn superoxide dismutase: effects of ionic strength and amino-acid modification

20 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

Poisson–Boltzmann Methods for Biomolecular Electrostatics

20 October 2018

1 reference

General parameterized SCF model for free energies of solvation in aqueous solution

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

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

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2430168

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

4 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/17411115

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein-Ligand Interactions

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/17411115

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/17411115

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.2714528

1 reference

16 August 2017

1 reference

16 August 2017

1 reference