Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum (Q38630201)

4 September 2017

Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum (English)

1 reference

4 September 2017

Michael J Schnieders

1

1 reference

PMCID

4767294

4 September 2017

Jay W Ponder

series ordinal

2

1 reference

4 September 2017

1 November 2007

1 reference

Journal of Chemical Theory and Computation

4 September 2017

1 reference

4 September 2017

3

1 reference

4 September 2017

6

1 reference

4 September 2017

2083-2097

1 reference

4 September 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=4767294

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Towards a force field based on density fitting

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Electrostatics in computational protein design

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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=4767294

One- and two-body decomposable Poisson-Boltzmann methods for protein design calculations.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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=4767294

Exploring protein native states and large-scale conformational changes with a modified generalized born model

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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=4767294

Force fields for protein 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=4767294

Effective Born radii in the generalized Born approximation: the importance of being perfect

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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=4767294

6 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=4767294

De novo protein design: fully automated sequence selection

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

NMR structure of the 35-residue villin headpiece subdomain

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Structural studies of the engrailed homeodomain

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Computational protein design is a challenge for implicit solvation models

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

A precise analytical method for calculating the electrostatic energy of macromolecules in aqueous solution

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

GBr(6): a parameterization-free, accurate, analytical generalized born method.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Optimized atomic radii for protein continuum electrostatics solvation forces.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Analytical electrostatics for biomolecules: beyond the generalized Born approximation

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Incorporating variable dielectric environments into the generalized Born model

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Implicit solvation based on generalized Born theory in different dielectric environments.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4767294

Poisson–Boltzmann Methods for Biomolecular Electrostatics

3 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26636202

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/26636202

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Modeling Polarization in Proteins and Protein-ligand Complexes: Methods and Preliminary Results

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26636202

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT7001336

1 reference

4 September 2017

1 reference

4 September 2017

1 reference

PMCID

4767294