This title appears in the Scientific Report :
2018
Please use the identifier:
http://hdl.handle.net/2128/22891 in citations.
Please use the identifier: http://dx.doi.org/10.1021/acs.jpclett.8b02380 in citations.
Vibrational Energy in Proteins Correlates with Topology
Vibrational Energy in Proteins Correlates with Topology
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-pharmacological...
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Personal Name(s): | Maggi, Luca |
---|---|
Carloni, P. / Rossetti, G. (Corresponding author) | |
Contributing Institute: |
JARA - HPC; JARA-HPC Jülich Supercomputing Center; JSC Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 |
Published in: | The journal of physical chemistry letters, 9 (2018) 22, S. 6393 - 6398 |
Imprint: |
Washington, DC
ACS
2018
|
PubMed ID: |
30358398 |
DOI: |
10.1021/acs.jpclett.8b02380 |
Document Type: |
Journal Article |
Research Program: |
Towards the design of allosteric ligands binding to the human muscarinic receptor M2 Computational Science and Mathematical Methods Connectivity and Activity |
Link: |
Restricted Published on 2018-10-14. Available in OpenAccess from 2019-10-14. Restricted Published on 2018-10-14. Available in OpenAccess from 2019-10-14. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1021/acs.jpclett.8b02380 in citations.
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 |