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ZENODO
Dataset . 2020
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 . 2020
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 . 2020
License: CC BY
Data sources: ZENODO
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Claim

Dataset for: Deciphering the selectivity of inhibitor MKC9989 towards residue K907 in IRE1α; a multiscale in silico approach

Research datakeyboard_double_arrow_right Dataset 03 Feb 2020Publisher:Zenodo
Authors: Sayyed Jalil Mahdizadeh; Antonio Carlesso; Leif A. Eriksson;

doi: 10.5281/zenodo.3621357 , 10.5281/zenodo.3621358

Dataset for: Deciphering the selectivity of inhibitor MKC9989 towards residue K907 in IRE1α; a multiscale in silico approach

Abstract

Dataset from the study of pKa values and pre- and post-Schiff base formation properties in the reaction between IRE1 inhibitor MKC9989 and Lysine 907. File contents: - "QMMM" contains the input files prepared to perform QMMM optimization on RNase IRE1 (residues 830-964) and to scan the potential energy surface (PES) along the hydrogen bond direction using Gaussian 16. - "MCCE" contains the input files for Multi-Conformation Continuum Electrostatics simulation using MCCE-v2.7. - "CovDock" contains the output files form MacroModel (file: mmod_csearch_1) using MacroModel-v12.5, and Covalent docking using Glide-v8.4, and input structure for MD simulation (file: CovDocked.pdb) using Desmond-v5.9.

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Keywords

MD simulations, MCCE calculations, MKC9989, Covalent docking, IRE1, pKa values, QM/MM

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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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