High-Performance Hybrid Computing for Bioinformatic Analysis of Protein Superfamilies

Dmitry Suplatov*, Yana Sharapova, Maxim Shegay, Nina Popova, Kateryna Fesko, Vladimir Voevodin, Vytas Švedas

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Construction of a multiple alignment of proteins that implement different functions within a common structural fold of a superfamily is a valuable tool in bioinformatics, but represents a challenge. The process can be seen as a pipeline of independent sequential steps of an equivalent computational complexity each performed by a different set of algorithms. In this work the overall productivity of the corresponding Mustguseal protocol was significantly improved by selecting an appropriate optimization strategy for each step of the pipeline. This HPC-installation was used to collect and superimpose within 12 h a representative set of 299’976 sequences and structures of the fold-type I PLP-dependent enzymes what appears to be the largest alignment of a protein superfamily ever constructed. The use of hybrid acceleration strategies provided a routine access to a sequence/structure comparison of evolutionarily related proteins at a scale that would previously have been intractable to study the structure-function relationship and solve practically relevant problems, thus promoting the value of bioinformatics and HPC in protein engineering and drug discovery.

Original languageEnglish
Title of host publicationSupercomputing - 5th Russian Supercomputing Days, RuSCDays 2019, Revised Selected Papers
EditorsVladimir Voevodin, Sergey Sobolev
PublisherSpringer
Pages249-264
Number of pages16
ISBN (Print)9783030365912
DOIs
Publication statusPublished - 1 Jan 2019
Event5th Russian Supercomputing Days Conference, RuSCDays 2019 - Moscow, Russian Federation
Duration: 23 Sep 201924 Sep 2019

Publication series

NameCommunications in Computer and Information Science
Volume1129 CCIS
ISSN (Print)1865-0929
ISSN (Electronic)1865-0937

Conference

Conference5th Russian Supercomputing Days Conference, RuSCDays 2019
CountryRussian Federation
CityMoscow
Period23/09/1924/09/19

Keywords

  • Bioinformatics
  • High-performance computing
  • Hybrid computing
  • Multiple alignment
  • Mustguseal
  • Protein superfamilies

ASJC Scopus subject areas

  • Computer Science(all)
  • Mathematics(all)

Fields of Expertise

  • Human- & Biotechnology

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