Journal Article

FZJ-2021-00457

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction

Mulnaes, D. ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*

2021
American Chemical Society64160 Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/27236  doi:10.1021/acs.jcim.0c01202

Abstract: Proteins carry out the most fundamental processes of life such as cellular metabolism, regulation, and communication. Understanding these processes at a molecular level requires knowledge of their three-dimensional structures. Experimental techniques such as X-ray crystallography, NMR spectroscopy, and cryogenic electron microscopy can resolve protein structures but are costly and time-consuming and do not work for all proteins. Computational protein structure prediction tries to overcome these problems by predicting the structure of a new protein using existing protein structures as a resource. Here we present TopSuite, a web server for protein model quality assessment (TopScore) and template-based protein structure prediction (TopModel). TopScore provides meta-predictions for global and residue-wise model quality estimation using deep neural networks. TopModel predicts protein structures using a top-down consensus approach to aid the template selection and subsequently uses TopScore to refine and assess the predicted structures. The TopSuite Web server is freely available at https://cpclab.uni-duesseldorf.de/topsuite/.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. John von Neumann - Institut für Computing (NIC)
3. Strukturbiochemie (IBI-7)

Research Program(s):

1. 5111 - Domain-Specific Simulation Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. Forschergruppe Gohlke (hkf7_20200501) (hkf7_20200501)
3. DFG project 267205415 - SFB 1208: Identität und Dynamik von Membransystemen - von Molekülen bis zu zellulären Funktionen (267205415)

Appears in the scientific report 2021

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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