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== Citation ==

Vuillemot, Rémi / Harastani, Mohamad / Hamitouche, Ilyes / Jonic, Slavica. MDSPACE and MDTOMO Software for Extracting Continuous Conformational Landscapes from Datasets of Single Particle Images and Subtomograms Based on Molecular Dynamics Simulations: Latest Developments in ContinuousFlex Software Package. 2024. Intl. J. of Molecular Sciences, Vol. 25,
p. 20

== Abstract ==

Cryo electron microscopy (cryo-EM) instrumentation allows obtaining 3D reconstruction
of the structure of biomolecular complexes in vitro (purified complexes studied by single particle
analysis) and in situ (complexes studied in cells by cryo electron tomography). Standard cryo-EM
approaches allow high-resolution reconstruction of only a few conformational states of a molecular
complex, as they rely on data classification into a given number of classes to increase the resolution of
the reconstruction from the most populated classes while discarding all other classes. Such discrete
classification approaches result in a partial picture of the full conformational variability of the complex,
due to continuous conformational transitions with many, uncountable intermediate states. In this
article, we present the software with a user-friendly graphical interface for running two recently
introduced methods, namely, MDSPACE and MDTOMO, to obtain continuous conformational
landscapes of biomolecules by analyzing in vitro and in situ cryo-EM data (single particle images and
subtomograms) based on molecular dynamics simulations of an available atomic model of one of the
conformations. The MDSPACE and MDTOMO software is part of the open-source ContinuousFlex
software package (starting from version 3.4.2 of ContinuousFlex), which can be run as a plugin of the
Scipion software package (version 3.1 and later), broadly used in the cryo-EM field.

== Keywords ==

== Links ==

https://www.mdpi.com/1422-0067/25/1/20

== Related software ==

== Related methods ==

== Comments ==

2024Vuillemot MDSPACE - Revision history

WikiSysop: Created page with "== Citation == Vuillemot, Rémi / Harastani, Mohamad / Hamitouche, Ilyes / Jonic, Slavica. MDSPACE and MDTOMO Software for Extracting Continuous Conformational Landscapes fro..."