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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics
Investigation of macromolecular structure and dynamics is fundamental to understanding how macromolecules carry out their functions in the cell. Significant advances have been made toward this end in silico, with a growing number of computational methods proposed yearly to study and simulate various aspects of macromolecular structure and dynamics. This review aims to provide an overview of recent advances, focusing primarily on methods proposed for exploring the structure space of macromolecules in isolation and in assemblies for the purpose of characterizing equilibrium structure and dynamics. Shehu et al.
Image Credit: Lei Chen and Yan Liang (L2Molecule.com, Bruce Donald Laboratory [See Reference 452])
Citation: (2016) PLoS Computational Biology Issue Image | Vol. 12(4) April 2016. PLoS Comput Biol 12(4): ev12.i04. https://doi.org/10.1371/image.pcbi.v12.i04
Published: April 29, 2016
Copyright: © 2016 Lei Chen and Yan Liang. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Investigation of macromolecular structure and dynamics is fundamental to understanding how macromolecules carry out their functions in the cell. Significant advances have been made toward this end in silico, with a growing number of computational methods proposed yearly to study and simulate various aspects of macromolecular structure and dynamics. This review aims to provide an overview of recent advances, focusing primarily on methods proposed for exploring the structure space of macromolecules in isolation and in assemblies for the purpose of characterizing equilibrium structure and dynamics. Shehu et al.
Image Credit: Lei Chen and Yan Liang (L2Molecule.com, Bruce Donald Laboratory [See Reference 452])