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ZENODO
Dataset . 2022
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2022
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2022
License: CC BY
Data sources: ZENODO
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ZENODO
Dataset . 2022
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2022
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2022
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2022
License: CC BY
Data sources: ZENODO
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Claim

Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"

Research datakeyboard_double_arrow_right Dataset 26 Aug 2022Publisher:Zenodo
Authors: Johannes R. Vornweg; Mario Wolter; Christoph R. Jacob;

doi: 10.5281/zenodo.7026243 , 10.5281/zenodo.7678774 , 10.5281/zenodo.7026244 , 10.5281/zenodo.7778185

Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"

Abstract

Data set accompanying the publication "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions" This dataset contains: - PDB files of all structures used as test cases - PyADF scripts for running MFCC-MBE(2) calculations - Jupyter notebook for generating plots including raw numerical data - Total energies (in a.u.) for the different test cases

Related Organizations
Keywords

quantum chemistry, molecular fractionation with conjugate caps, computational chemistry

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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0
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2