(Q42184293)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

title

Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

0 references

0 references

1 reference

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

Alex MacKerell

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

author name string

E Prabhu Raman

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

publication date

28 November 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Information and Modeling

17 February 2020

published in

1 reference

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17 February 2020

volume

52

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

issue

12

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

page(s)

3155-3168

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

17 February 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

ZINC: a free tool to discover chemistry for biology

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Computational ligand-based rational design: Role of conformational sampling and force fields in model development.

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

CHARMM: the biomolecular simulation program

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Automatic atom type and bond type perception in molecular mechanical calculations

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

The Amber biomolecular simulation programs

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Development and testing of a general amber force field

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Accuracy of free energies of hydration using CM1 and CM3 atomic charges

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3528813

Class IV charge models: A new semiempirical approach in quantum chemistry

1 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23145473

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CI3003649

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

journals/jcisd/VanommeslaegheRM12

17 February 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23145473%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

1 reference