(Q33655646)

24832247

28 July 2017

title

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald (English)

1 reference

28 July 2017

1 reference

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

author name string

Andrew C Simmonett

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

Henry F Schaefer

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

Bernard R Brooks

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

language of work or name

English

0 references

publication date

1 May 2014

1 reference

24832247

Journal of Chemical Physics

28 July 2017

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

volume

140

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

issue

18

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

page(s)

184101

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

The hydration of serine: multipole moments versus point charges

3 June 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Systematic improvement of a classical molecular model of water

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Aromatic rings in chemical and biological recognition: energetics and structures

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Gaussian Multipole Model (GMM)

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Current status of the AMOEBA polarizable force field

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Nature and magnitude of aromatic stacking of nucleic acid bases

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Contracted auxiliary Gaussian basis integral and derivative evaluation

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Interactions with aromatic rings in chemical and biological recognition

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Aromatic-aromatic interaction: a mechanism of protein structure stabilization

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4032441

Current and emerging opportunities for molecular simulations in structure-based drug design

21 June 2018

1 reference

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

21 January 2018

1 reference

Higher order multipole moments for molecular dynamics simulations

21 January 2018

1 reference

Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Transformation between Cartesian and pure spherical harmonic Gaussians

21 January 2018

1 reference

Optimal partition of the Coulomb operator

21 January 2018

1 reference

Aqueous imidazole solutions: a structural perspective from simulations with high-rank electrostatic multipole moments

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24832247

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Fragmentation methods: a route to accurate calculations on large systems

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24832247

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: an approximate moment expansion

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24832247

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.4873920

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24832247%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

24832247

1 reference