Multiscale simulations of large complexes in conjunction with cryo-EM analysis. (February 2022)

• Record Type: Journal Article
• Authors: Liao, Chenyi; Liu, Ye; Zhang, Dinglin; Li, Guohui
• Is Part Of: Current opinion in structural biology. Volume 72(2022)
• Page Start: 27
• Page End: 32
• Publication Date: 2022-02
• Subjects: Multiscale modeling -- Cryoelectron microscopy -- Membrane protein complex -- Protein–protein complex -- Protein–RNA/DNA complex; Molecular biology -- Periodicals; 570
• DOI: 10.1016/j.sbi.2021.07.008
• Languages: English
• ISSNs: 0959-440X

Abstract

Abstract: The cellular environment is highly crowded with most proteins and RNA/DNA forming homomeric and heteromeric complexes. Essential questions regarding how these complexes switch between functional, rest, and abnormal states with regulators or modifications remain challenging and complicated. Here, we review the recent progress integrating cryoelectron microscopy and multiscale molecular modeling to understand the dynamics and function-related mechanism in protein–RNA/DNA complexes, protein–protein complexes/assemblies, and membrane protein complexes. One future direction of multiscale simulations will be to interpret the large complex multibody regulation in assembly-induced function enhancement in conjunction with advanced atomic resolution structural-biology techniques and specialized computing architectures. Graphical abstract: Image 1