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Protein Interaction with Charged Macromolecules: From Model Polymers to Unfolded Proteins and Post-Translational Modifications

1
Belozersky Institute of Physico-Chemical Biology, Lomonosov Moscow State University, 119234 Moscow, Russia
2
Faculty of Bioengineering and Bioinformatics, Lomonosov Moscow State University, 119234 Moscow, Russia
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(5), 1252; https://doi.org/10.3390/ijms20051252
Received: 31 January 2019 / Revised: 5 March 2019 / Accepted: 7 March 2019 / Published: 12 March 2019
(This article belongs to the Special Issue Molecular Dynamics Simulations)
Interaction of proteins with charged macromolecules is involved in many processes in cells. Firstly, there are many naturally occurred charged polymers such as DNA and RNA, polyphosphates, sulfated glycosaminoglycans, etc., as well as pronouncedly charged proteins such as histones or actin. Electrostatic interactions are also important for “generic” proteins, which are not generally considered as polyanions or polycations. Finally, protein behavior can be altered due to post-translational modifications such as phosphorylation, sulfation, and glycation, which change a local charge of the protein region. Herein we review molecular modeling for the investigation of such interactions, from model polyanions and polycations to unfolded proteins. We will show that electrostatic interactions are ubiquitous, and molecular dynamics simulations provide an outstanding opportunity to look inside binding and reveal the contribution of electrostatic interactions. Since a molecular dynamics simulation is only a model, we will comprehensively consider its relationship with the experimental data. View Full-Text
Keywords: electrostatic interactions; molecular dynamics simulations; post-translational modification; polyelectrolyte; protein‒polyelectrolyte complex; sulfation; glycation electrostatic interactions; molecular dynamics simulations; post-translational modification; polyelectrolyte; protein‒polyelectrolyte complex; sulfation; glycation
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MDPI and ACS Style

Semenyuk, P.; Muronetz, V. Protein Interaction with Charged Macromolecules: From Model Polymers to Unfolded Proteins and Post-Translational Modifications. Int. J. Mol. Sci. 2019, 20, 1252.

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