(Q33704410)

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Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations (English)

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

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author name string

George A Kaminski

1

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Sergei Y Ponomarev

2

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Aibing B Liu

3

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Europe PubMed Central

PubMed publication ID

28 July 2017

publication date

1 October 2009

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Europe PubMed Central

PubMed publication ID

28 July 2017

Journal of Chemical Theory and Computation

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Europe PubMed Central

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28 July 2017

5

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Europe PubMed Central

PubMed publication ID

28 July 2017

11

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

2935-2943

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

Reproducing basic pKa values for turkey ovomucoid third domain using a polarizable force field

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Electrostatic polarization is crucial for reproducing pKa shifts of carboxylic residues in Turkey ovomucoid third domain.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Conformational dynamics of sialyl Lewisx in aqueous solution and its interaction with selectinE. A study by molecular dynamics

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

21 June 2018

Pseudospectral Local Second-Order Møller-Plesset Methods for Computation of Hydrogen Bonding Energies of Molecular Pairs.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

30 October 2018

Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

30 October 2018

Accurate prediction of absolute acidity constants in water with a polarizable force field: substituted phenols, methanol, and imidazole.

1 reference

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30 October 2018

A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations

1 reference

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30 October 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832335

30 October 2018

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid

1 reference

https://pubmed.ncbi.nlm.nih.gov/20209038

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/20209038

12 December 2020

based on heuristic

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Identifiers

10.1021/CT900409P

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

28 July 2017

ResearchGate publication ID

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