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http://hdl.handle.net/2445/187781
Title: | Toward understanding calmodulin plasticity by molecular dynamics |
Author: | Garrido, Eduardo Jaumot i Pijoan, Montserrat Agell i Jané, Neus Granadino Roldán, José M. Rubio Martínez, Jaime |
Keywords: | Dinàmica molecular Calmodulina Molecular dynamics Calmodulin |
Issue Date: | 1-May-2019 |
Publisher: | Future Science |
Abstract: | Aim: Calmodulin interacts in many different ways with its ligands. We aim to shed light on its plasticity analysing the changes followed by the linker region and the relative position of the lobes using conventional Molecular Dynamics (cMD), accelerated MD (aMD) and scaled MD (sMD). Materials & Methods: Three different structures of calmodulin are compared, obtaining a total of 2.5 μs of molecular dynamics, which have been analysed using the principal component analysis and clustering methodologies Results: sMD simulations reach conformations that cMD is not able to, without compromising the stability of the protein. On the other hand, aMD requires optimization of the setup parameters to be useful. Conclusion: SMD is useful to study flexible proteins, highlighting those factors that justify its promiscuity |
Note: | Versió postprint del document publicat a: https://doi.org/10.4155/fmc-2018-0323 |
It is part of: | Future Medicinal Chemistry, 2019, vol. 11, num. 9, p. 975-991 |
URI: | http://hdl.handle.net/2445/187781 |
Related resource: | https://doi.org/10.4155/fmc-2018-0323 |
ISSN: | 1756-8919 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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694570.pdf | 1.35 MB | Adobe PDF | View/Open |
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