MDLovoFit is a package for the analysis of the mobility and structural
fluctuation in Molecular Dynamics simulations. It allows the automatic
identification of rigid and mobile regions of protein structures.
For example, it is possible to automatically identifiy a stable region
of a protein in simulation in which the protein displays high structural
flexibility, as illustrated in the figure on the right. The regions of
low mobility are automatically detected by the method.
The software provides, as output, the Root-Mean-Square Deviations
of the conserved structures, and of the divergent structures. A trajectory
PDB file is output for the visualization of the results.
This software is distributed as FREE software, under the terms of the
General Public Licence.
Please cite the following reference if it was useful:
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L. Martínez, Automatic identification
of mobile and rigid substructures in molecular dynamics simulations and
fractional structural fluctuation analysis. PLoS One 10(3): e0119264, 2015.
[LINK]
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If you have any problem, comment or suggestion regarding this package, please
contact Leandro Martínez at leandro@iqm.unicamp.br.
Please report bugs!
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Identification of a conserved core in the Thyroid Hormone Receptor
ligand binding domain in a simulation of protein denaturation.
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