Data · collection · 2015
Docking and molecular dynamics studies of peripheral site ligand–oximes as reactivators of sarin-inhibited human acetylcholinesterase
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In the present work, we performed docking and molecular dynamics simulations studies on two groups of long-tailored oximes designed as peripheral site binders of acetylcholinesterase (AChE) and potential penetrators on the blood brain barrier.
Description
Our studies permitted to determine how the tails anchor in the peripheral site of sarin-inhibited human AChE, and which aminoacids are important to their stabilization. Also the energy values obtained in the docking studies corroborated quite well with the experimental results obtained before for these oximes.
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Where it is published
- Repository landing page figshare.com/collections/Docking_and_molecular_dynamics_studies_of_peripher… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.c.2132498 ↗
DOI / persistent id · from DataCite
Documentation and papers
- CC-BY creativecommons.org/licenses/by/3.0/us ↗
license · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.c.2132498 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.c.2132498 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Biological sciences · Chemical sciences · Clinical medicine · Health sciences
- From keywords
- Biochemistry and cell biology · Immunology · Infectious diseases
Related
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.c.2132498 | 13 d ago | JSON v1 |
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|---|---|---|---|
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| concepts[field].fos:biological-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:clinical-medicine | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:health-sciences | source · DataCite | connector:datacite@1.0.0 | |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
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| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |