Generic placeholder image

Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Mini-Review Article

Receptor Dynamics in Molecular Recognition by Cryo-EM and Molecular Simulation

Author(s): Yizhen Zhao, He Wang, Yongjian Zang, Xun Zhu, Shengli Zhang* and Lei Zhang*

Volume 24, Issue 10, 2021

Published on: 10 November, 2020

Page: [1696 - 1701] Pages: 6

DOI: 10.2174/1386207323666201110150140

Price: $65


The appropriate selection of initial receptor structure has been the "cornerstone" or foundation of successful structure-based virtual screening (SBVS), and plagued the structure-based design with a significant practical problem to determine the major physiological states or important transition states of receptors (e.g. proteins with multiple low-energy conformations and liganddependent conformational dynamics). It is well known that current SBVS methods lack the capacity to capture and characterize the intrinsic receptor flexibility with ideal cost-effectiveness. In recent years, cryoelectron microscopy (cryo-EM) has been routinely applied in the determination of biomolecular assemblies within the physiological state. In this work, we review the roles of cryo-EM and ensemble docking methods to present the intrinsically dynamic behavior of biomacromolecules, as well as the ever-improving estimation of ligand binding affinities and receptor-ligand thermodynamics. Finally, we also provide a viewpoint for further research works on modeling receptor dynamics.

Keywords: Molecular recognition, receptor dynamics, Cryo-EM, flexible docking, molecular simulation.

Rights & Permissions Print Cite
© 2024 Bentham Science Publishers | Privacy Policy