Vibrational Energy in Proteins Correlates with Topology

J Phys Chem Lett. 2018 Nov 15;9(22):6393-6398. doi: 10.1021/acs.jpclett.8b02380. Epub 2018 Oct 25.

Abstract

The exchange of vibrational energy in proteins is crucial for their function. Here, we establish a connection between quantities related to it with geometry-based properties such as the proteins' residues coordination number. This relation is proven by molecular simulation in a neuro-pharmacologically relevant transmembrane receptor. The connection demonstrated here paves the way to studies of protein allostery and conformational changes based solely on protein structure.

MeSH terms

  • Energy Transfer
  • Molecular Dynamics Simulation
  • Protein Conformation
  • Receptor, Muscarinic M2 / chemistry*
  • Vibration

Substances

  • Receptor, Muscarinic M2