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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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Post-transition state trajectories and transition state structures of 4+2/6+4 cycloadditions | BGAN-EPS outputs

Authors: Shin, Wook; Yang, Zhongyue;

Post-transition state trajectories and transition state structures of 4+2/6+4 cycloadditions | BGAN-EPS outputs

Abstract

dataset.zip and log.zip are the dataset and outputs for the bidirectional generative adversarial network - entropic path sampling (BGAN-EPS). The source code can be found at https://github.com/rshin1209/bgan_eps. dataset.zip includes post-TS trajectories (xyz format) and transition state structures (pdb format) for the following 4+2/6+4 cycloadditions: Diene/triene cycloaddition (i.e., dta) Tethered-diene/triene cycloaddition (i.e., dtb) NgnD-catalyzed Diels–Alder reaction (i.e., ngnd) SpnF-catalyzed Diels–Alder reaction (i.e., spnf) dataset.zip can be unzipped and directly used for the BGAN-EPS method. XXX_r2p_1 refers to 4+2-adduct and XXX_r2p_2 refers to 6+4-adduct. log.zip includes outputs of the BGAN-EPS for the above 4+2/6+4 cycloadditions. The graphing for entropic profiles and entropy decomposition analysis can also be found at Git Hub link.

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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!
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