TY  - JOUR
AU  - Beton, Joseph
AU  - Cragnolini, Tristan
AU  - Kaleel, Manaz
AU  - Mulvaney, Thomas
AU  - Sweeney, Aaron
AU  - Topf, Maya
TI  - Integrating model simulation tools and cryo‐electron microscopy
JO  - Wiley interdisciplinary reviews / Computational Molecular Science
VL  - 13
IS  - 3
SN  - 1759-0876
CY  - Malden, MA
PB  - Wiley-Blackwell
M1  - PUBDB-2023-08078
SP  - e1642
PY  - 2023
AB  - 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 
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000888382800001
DO  - DOI:10.1002/wcms.1642
UR  - https://bib-pubdb1.desy.de/record/600655
ER  -