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@article{1798284,
author = {Herreros, David and Lederman, Roy R and Krieger, James and JimenezandMoreno, Amaya and Martinez, Marta and Myška, David and Střelák, David and Filipovič, Jiří and Bahar, Ivet and Carazo, Jose Maria and Sanchez, Carlos Oscar S},
article_location = {online},
article_number = {6},
doi = {http://dx.doi.org/10.1107/S2052252521008903},
keywords = {multi-dimensional scaling (MDS); 3D reconstruction and image processing; single-particle cryo-EM; spherical harmonics; Zernike polynomials; conformations},
language = {eng},
issn = {2052-2525},
journal = {International Union of Crystallography Journals},
title = {Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials},
url = {https://journals.iucr.org/m/issues/2021/06/00/eh5012/index.html},
volume = {8},
year = {2021}
}
TY - JOUR
ID - 1798284
AU - Herreros, David - Lederman, Roy R - Krieger, James - Jimenez-Moreno, Amaya - Martinez, Marta - Myška, David - Střelák, David - Filipovič, Jiří - Bahar, Ivet - Carazo, Jose Maria - Sanchez, Carlos Oscar S
PY - 2021
TI - Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials
JF - International Union of Crystallography Journals
VL - 8
IS - 6
SP - 992-1005
EP - 992-1005
SN - 20522525
KW - multi-dimensional scaling (MDS)
KW - 3D reconstruction and image processing
KW - single-particle cryo-EM
KW - spherical harmonics
KW - Zernike polynomials
KW - conformations
UR - https://journals.iucr.org/m/issues/2021/06/00/eh5012/index.html
N2 - Structural biology has evolved greatly due to the advances introduced in fields like electron microscopy. This image-capturing technique, combined with improved algorithms and current data processing software, allows the recovery of different conformational states of a macromolecule, opening new possibilities for the study of its flexibility and dynamic events. However, the ensemble analysis of these different conformations, and in particular their placement into a common variable space in which the differences and similarities can be easily recognized, is not an easy matter. To simplify the analysis of continuous heterogeneity data, this work proposes a new automatic algorithm that relies on a mathematical basis defined over the sphere to estimate the deformation fields describing conformational transitions among different structures. Thanks to the approximation of these deformation fields, it is possible to describe the forces acting on the molecules due to the presence of different motions. It is also possible to represent and compare several structures in a low-dimensional mapping, which summarizes the structural characteristics of different states. All these analyses are integrated into a common framework, providing the user with the ability to combine them seamlessly. In addition, this new approach is a significant step forward compared with principal component analysis and normal mode analysis of cryo-electron microscopy maps, avoiding the need to select components or modes and producing localized analysis.
ER -
HERREROS, David, Roy R LEDERMAN, James KRIEGER, Amaya JIMENEZ-MORENO, Marta MARTINEZ, David MYŠKA, David STŘELÁK, Jiří FILIPOVIČ, Ivet BAHAR, Jose Maria CARAZO and Carlos Oscar S SANCHEZ. Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials. \textit{International Union of Crystallography Journals}. online, 2021, vol.~8, No~6, p.~992-1005. ISSN~2052-2525. Available from: https://dx.doi.org/10.1107/S2052252521008903.
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