(Q42177636)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19090564%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

title

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator (English)

1 reference

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18 January 2020

0 references

3

1 reference

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18 January 2020

author name string

Pedro E M Lopes

series ordinal

1

1 reference

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18 January 2020

Guillaume Lamoureux

series ordinal

2

1 reference

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18 January 2020

publication date

1 September 2009

1 reference

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Journal of Computational Chemistry

18 January 2020

published in

1 reference

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18 January 2020

volume

30

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18 January 2020

issue

12

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18 January 2020

page(s)

1821-1838

1 reference

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

18 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Accurate description of van der Waals complexes by density functional theory including empirical corrections

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

The Cambridge Structural Database: a quarter of a million crystal structures and rising

26 October 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

26 October 2017

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Density-functional exchange-energy approximation with correct asymptotic behavior

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Polarizable empirical force field for aromatic compounds based on the classical drude oscillator

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

A molecular dynamics study of the dielectric properties of aqueous solutions of alanine and alanine dipeptide

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

A new insight into the vibrational analysis of pyridine

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

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

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2704921

Noncovalent Interactions: A Challenge for Experiment and Theory

17 August 2018

1 reference

12 December 2020

Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations

1 reference

12 December 2020

Pi-pi interaction in pyridine

1 reference

12 December 2020

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

1 reference

12 December 2020

Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach

1 reference

12 December 2020

The polarizability of point-polarizable water models: density functional theory/molecular mechanics results

1 reference

12 December 2020

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

Modeling Aromatic Liquids: Toluene, Phenol, and Pyridine.

1 reference

12 December 2020

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1 reference

12 December 2020

The crystal and molecular structure of purine

1 reference

12 December 2020

Identifiers

DOI

10.1002/JCC.21183

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19090564%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

DBLP publication ID

journals/jcc/LopesLM09

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:19090564%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

PubMed publication ID

19090564

1 reference