Combining enhanced sampling and deep learning dimensionality reduction for the study of the heat shock protein B8 and its pathological mutant K141E-Reference-Cited by-同舟云学术

Combining enhanced sampling and deep learning dimensionality reduction for the study of the heat shock protein B8 and its pathological mutant K141E

Published:2022 Issue:49 Volume:12 Page:31996-32011
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Montepietra Daniele¹²,Cecconi Ciro¹²,Brancolini Giorgia²^ORCID

Affiliation:

1. Department of Physics, Computer Science and Mathematics, University of Modena and Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy

2. Istituto Nanoscienze – CNR-NANO, Center S3, Via G. Campi 213/A, 41100 Modena, Italy

Abstract

The study provides the first 3D structural characterization of HSPB8 and its K141E mutant: extensive TREMD are combined with a deep learning algorithm to rationalize the disordered ensemble of structures adopted by each variant.

Funder

Ministero dell'Università e della Ricerca

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA04913A

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