Electric Fields in Biomolecules
Study of Electric Fields in Biomolecules by NMR Spectroscopy
Tech Area / Field
- BIO-CGM/Cytology, Genetics and Molecular Biology/Biotechnology
- CHE-THE/Physical and Theoretical Chemistry/Chemistry
- MED-DRG/Drug Discovery/Medicine
3 Approved without Funding
Scientific Technological Center of Organic and Pharmaceutical Chemistry, Armenia, Yerevan
- Pittsburgh University / School of Medicine, USA, PA, Pittsburgh\nUniversity of Cambridge / Department of Chemistry, UK, Cambridge\nUS Department of Health & Human Services / National Institutes of Health / National Institute of Diabetes and Digestive and Kidney Diseases, USA, MD, Bethesda
Project summaryIn spite of the key role played by electric fields (EFs) in the majority of biomolecular processes, only a few methods of their evaluation in various sites of the biomolecules exist. All those methods are based on the interconnection of some molecular observables (dissociation constants, vibrational frequencies, chemical shifts, etc.) with the magnitude of EF acting at corresponding sites. However, the number of available sites in a given biomolecule where the EF values can be evaluated with an acceptable accuracy does not satisfy the growing demands for that kind of measurements.
In this project we aim to develop a new method of EF evaluation in biomolecules based on the observed dependence of one-bond indirect spin-spin coupling constants (SSCCs) vs. magnitude of EFs along that bond. Thorough examination of this dependence in biomolecules and their simplified models by means of the modern computational methodologies is planned. A comparison with the electrostatic parameters obtained by other methods will be done for validation of the results. Proposed computations will also be accompanied by relevant experimental data measurement and acquisition from the literature. In particular, small model molecules will be used and the influence of the EF vs. SSCC dependence on the EF NMR will be studied using a special device to implement an external EF during the NMR experiments.
Within the frames of this project we will check wide range of one-bond SSCCs against the sensitivity towards EF projection values along the corresponding bonds. Using the coupling of the experimental and theoretical approaches, the behavior and fine trends in EF vs. SSCC dependence will be studied.
The described investigations will lead to empirical and well parameterized equations linking EFs and various one-bond SSCCs between perse pairs of nuclei. Owing to those equations, many one-bond SSCCs, which can be readily measured in biomolecules, will become useful observables to measure and use them for retrieving the spatial EF distribution.
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