Towards gaining sight of multiscale events: utilizing network models and normal modes in hybrid methods

Autor(es)

Krieger, James M. ^[1] ; Doruker, Pemra ^[1] ; Scott, Ana Ligia ^[2] ; Perahia, David ^[3] ; Bahar, Ivet ^[1]

Afiliação do(s) autor(es)

^[1] Univ Pittsburgh, Sch Med, Dept Computat & Syst Biol, 3501 Fifth Ave, Suite 3064 BST3, Pittsburgh, PA 15260 - USA

^[2] Fed Univ ABC, Lab Bioinformat & Computat Biol, Santo Andre, SP - Brazil

^[3] Ecole Normale Super Paris Saclay, CNRS, Lab Biol & Pharmacol Appl, UMR 8113, F-91190 Gif Sur Yvette - France

• Tipo de documento: Artigo de Revisão
• Fonte: CURRENT OPINION IN STRUCTURAL BIOLOGY; v. 64, p. 34-41, OCT 2020.
• Citações Web of Science: 0

Resumo

With the explosion of normal mode analyses (NMAs) based on elastic network models (ENMs) in the last decade, and the proven precision of MD simulations for visualizing interactions at atomic scale, many hybrid methods have been proposed in recent years. These aim at exploiting the best of both worlds: the atomic precision of MD that often fall short of exploring time and length scales of biological interest, and the capability of ENM-NMA to predict the cooperative and often functional rearrangements of large structures and assemblies, albeit at low resolution. We present an overview of recent progress in the field with examples of successful applications highlighting the utility of such hybrid methods and pointing to emerging future directions guided by advances in experimental characterization of biomolecular systems structure and dynamics. (AU)

• Processo FAPESP: 17/19077-4 - Dinâmica estrutural e mecanismos moleculares envolvidos na agregação da alfa-sinucleína
• Beneficiário: Ana Lígia Barbour Scott
• Modalidade de apoio: Bolsas no Exterior - Pesquisa