%0 Journal Article
%A Beton, Joseph
%A Cragnolini, Tristan
%A Kaleel, Manaz
%A Mulvaney, Thomas
%A Sweeney, Aaron
%A Topf, Maya
%T Integrating model simulation tools and cryo‐electron microscopy
%J Wiley interdisciplinary reviews / Computational Molecular Science
%V 13
%N 3
%@ 1759-0876
%C Malden, MA
%I Wiley-Blackwell
%M PUBDB-2023-08078
%P e1642
%D 2023
%X The power of computer simulations, including machine-learning, has become an inseparable part of scientific analysis of biological data. This has significantly impacted the field of cryogenic electron microscopy (cryo-EM), which has grown dramatically since the “resolution-revolution.” Many maps are now solved at 3–4 Å or better resolution, although a significant proportion of maps deposited in the Electron Microscopy Data Bank are still at lower resolution, where the positions of atoms cannot be determined unambiguously. Additionally, cryo-EM maps are often characterized by a varying local resolution, partly due to conformational heterogeneity of the imaged molecule. To address such problems, many computational methods have been developed for cryo-EM map reconstruction and atomistic model building. Here, we review the development in algorithms and tools for building models in cryo-EM maps at different resolutions. We describe methods for model building, including rigid and flexible fitting of known models, model validation, small-molecule fitting, and model visualization. We provide examples of how these methods have been used to elucidate the structure and function of dynamic macromolecular machines.This article is categorized under:    Structure and Mechanism > Molecular Structures    Structure and Mechanism > Computational Biochemistry and Biophysics    Software > Molecular Modeling 
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000888382800001
%R 10.1002/wcms.1642
%U https://bib-pubdb1.desy.de/record/600655