Computational microbiology of bacteria: Advancements in molecular dynamics simulations.

Molecular Dynamics Simulation Bacteria
bacteria complexity computational microbiology crowding microbes molecular dynamics

Journal

Structure (London, England : 1993)
ISSN: 1878-4186
Titre abrégé: Structure
Pays: United States
ID NLM: 101087697

Informations de publication

Date de publication:
02 Nov 2023
Historique:
received: 27 07 2023
revised: 04 09 2023
accepted: 28 09 2023
medline: 6 11 2023
pubmed: 25 10 2023
entrez: 24 10 2023
Statut: ppublish

Résumé

Microbiology is traditionally considered within the context of wet laboratory methodologies. Computational techniques have a great potential to contribute to microbiology. Here, we describe our loose definition of "computational microbiology" and provide a short survey focused on molecular dynamics simulations of bacterial systems that fall within this definition. It is our contention that increased compositional complexity and realistic levels of molecular crowding within simulated systems are key for bridging the divide between experimental and computational microbiology.

Identifiants

DOI: 10.1016/j.str.2023.09.012 PMID: 37875115
pubmed: 37875115
pii: S0969-2126(23)00356-8
doi: 10.1016/j.str.2023.09.012
pii:
doi:

Types de publication

Journal Article Review

Langues

eng

Sous-ensembles de citation

IM

Pagination

1320-1327

Informations de copyright

Copyright © 2023 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of interests The authors declare no competing interests.

Auteurs

Syma Khalid (S)

Department of Biochemistry, University of Oxford, OX1 3QU Oxford, UK; School of Chemistry, University of Southampton, SO17 1BJ Southampton, UK. Electronic address: syma.khalid@bioch.ox.ac.uk.

Astrid F Brandner (AF)

Department of Biochemistry, University of Oxford, OX1 3QU Oxford, UK.

Nikolai Juraschko (N)

Department of Biochemistry, University of Oxford, OX1 3QU Oxford, UK; Artificial Intelligence and Informatics, The Rosalind Franklin Institute, Didcot, UK.

Kahlan E Newman (KE)

School of Chemistry, University of Southampton, SO17 1BJ Southampton, UK.

Conrado Pedebos (C)

Department of Biochemistry, University of Oxford, OX1 3QU Oxford, UK; Programa de Pós-Graduação em Biociências (PPGBio), Universidade Federal de Ciências da Saúde de Porto Alegre - UFCSPA, Porto Alegre, Brazil.

Dheeraj Prakaash (D)

Department of Biochemistry, University of Oxford, OX1 3QU Oxford, UK.

Iain P S Smith (IPS)

School of Chemistry, University of Southampton, SO17 1BJ Southampton, UK.

Callum Waller (C)

School of Chemistry, University of Southampton, SO17 1BJ Southampton, UK.

Dhanushka Weerakoon (D)

School of Chemistry, University of Southampton, SO17 1BJ Southampton, UK.

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Computational microbiology of bacteria:...
questionsmedicales.fr › Bactéries › Computational microbiology of bacteria:...