Journal Article

FZJ-2018-06520

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Vibrational Energy in Proteins Correlates with Topology

Maggi, L.FZJ* ; Carloni, P.FZJ* ; Rossetti, G. (Corresponding author)FZJ*

2018
ACS Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/22891  doi:10.1021/acs.jpclett.8b02380

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

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)
3. Jülich Supercomputing Center (JSC)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 571 - Connectivity and Activity (POF3-571) (POF3-571)
2. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
3. Towards the design of allosteric ligands binding to the human muscarinic receptor M2 (jias59_20161101) (jias59_20161101)

Appears in the scientific report 2018

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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