(Q42405328)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

title

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

1 reference

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28 December 2019

0 references

4

1 reference

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28 December 2019

author name string

Pedro E M Lopes

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

Guillaume Lamoureux

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

Benoît Roux

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

language of work or name

English

0 references

publication date

27 February 2007

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

Journal of Physical Chemistry B

28 December 2019

published in

1 reference

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28 December 2019

volume

111

1 reference

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28 December 2019

issue

11

1 reference

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28 December 2019

page(s)

2873-2885

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

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

28 December 2019

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Empirical force fields for biological macromolecules: overview and issues.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

28 May 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

28 May 2018

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Density-functional exchange-energy approximation with correct asymptotic behavior

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Weak intermolecular interactions calculated with diffusion Monte Carlo

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Benzene Forms Hydrogen Bonds with Water

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions: The Benzene Dimer

1 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2519011

Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field

1 December 2018

1 reference

12 December 2020

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

1 reference

12 December 2020

Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions

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

Aromatic rings act as hydrogen bond acceptors

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP0663614

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17388420%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

PubMed publication ID

17388420

1 reference