(Q28483844)

20 October 2023

Casper Steinmann

1

Casper

Steinmann

1 reference

20 October 2023

Jan H Jensen

4

Jan H

Jensen

1 reference

20 October 2023

Mikael W Ibsen

2

Mikael W

Ibsen

1 reference

23028546

Creative Commons Attribution 4.0 International

20 October 2023

language of work or name

English

0 references

publication date

2012

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published in

PLOS One

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volume

7

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issue

9

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page(s)

e44480

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copyright license

start time

18 September 2012

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

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cites work

Open Babel: An open chemical toolbox

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

The effective fragment molecular orbital method for fragments connected by covalent bonds.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

The Design of a Next Generation Force Field: The X-POL Potential

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital method

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Time-dependent density functional theory based upon the fragment molecular orbital method.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Coupled-cluster theory based upon the fragment molecular-orbital method

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

The importance of three-body terms in the fragment molecular orbital method

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445547

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory

27 November 2018

1 reference

12 December 2020

Fragmentation methods: a route to accurate calculations on large systems

1 reference

12 December 2020

Multilayer formulation of the fragment molecular orbital method (FMO)

1 reference

12 December 2020

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

1 reference

12 December 2020

10.1371/JOURNAL.PONE.0044480

Identifiers

DOI

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1 reference

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