| Autor: |
Alex Saad-Falcon, Kenneth W. Allen, Ryan S. Westafer, Douglas R. Denison, William D. Hunty, Jonathan Andreasen, John D. Farnum |
| Rok vydání: |
2018 |
| Předmět: |
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| Zdroj: |
NAECON 2018 - IEEE National Aerospace and Electronics Conference. |
| DOI: |
10.1109/naecon.2018.8556724 |
| Popis: |
In this work, we explore a novel approach to quantify and predict events related to bimolecular recognition. The theoretical framework leverages mathematics from radar signal processing and communication networks in the form of a matched filter to describe the recognition of a ligand by a receptor. Based on first principles this cross correlation between the electrostatic fields of the ligand and receptor is a new approach to predict the details of interaction between the two biomolecules. The output of this matched filter is analogous to Gibbs free energy of classical thermodynamics with the added advantage that it has the potential to identify the path the ligand takes as it moves towards the receptor. The biomolecules used for demonstration purposes in this paper are C12 (ligand) and QscR (receptor). They are important to the understanding of an opportunistic pathogen,Pseudomonas aeruginosa, which strikes cystic fibrosis patients and burn victims, among others. This work could provide an alternative approach to more rigorous common methods, e.g. molecular dynamics simulations, for analyzing and understanding molecular recognition events. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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