Introduction of Phosphorylated Residues into the UNRES Coarse-Grained Model: Towards Modeling of Signaling Processes.

08:00 EDT 13th June 2019 | BioPortfolio

Summary of "Introduction of Phosphorylated Residues into the UNRES Coarse-Grained Model: Towards Modeling of Signaling Processes."

Phosphorylated proteins take part in many signaling pathways and play a key role in homeostasis regulation. The all-atom force fields enable us to study systems containing phosphorylated proteins, but they are limited to short time scales. In this paper we report the extension of the physics-based coarse-grained UNRES force field to treat systems with phosphorylated amino-acid residues. To derive the respective potentials, appropriate physics-based analytical expressions were fitted to the potentials of mean force of systems modeling phosphorylated amino-acid residues computed in our previous work and implemented in UNRES. The extended UNRES performed well in ab initio simulations of two miniproteins containing phosphorylated residues, strongly suggesting that realistic large-scale simulations of processes involving phosphorylated proteins, especially signaling processes, are now possible.


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This article was published in the following journal.

Name: The journal of physical chemistry. B
ISSN: 1520-5207


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