Study of electromagnetic communication between chiral drug molecules and its receptor in water

We would like to show a non-contact, long range, electromagnetic communication (EMF) between proteins in water.

Dermorphin is a strong potency opiate, the opiate has two versions with one chiral group difference (D-Alanine vs. L-Alanine). Although similar in structure only the D-ala form has activity. We have shown that they differ in infra red absorbance and only when in water [1]
The electromagnetic communication between the above opiate and its receptor will be measured, and the role of water as the mediator for EMF in peptides is elucidated.

We will do this using a graphene flow cell, it separates ligand-receptor but still gives EMF communication. To analyse receptor activation and water we will use X-ray spectroscopy from a synchrotron source (DESY or MAX-IV). Furthermore we will use modelling tools to investigate binding of water in ligand and receptor models.

The project is based on investigations of the structure of the Dermorphin mu-receptor molecule and their corresponding chiral molecules. We are interested in seeing how the drug molecules are influencing the structure of the mu-receptor from a distance in a time-solved analysis using the soft matter X-ray synchrotron facility in either Max IV lund, Sweden or DESY, Germany.

We propose to use a flow cell to physically separate the Dermorphine peptide from the receptor. The membrane will consist of an atomic monolayer of graphene, since it is transversely electrically conductive for EMF effects and has a high membrane strength.

The upper part of the flow cell will contain the mu-receptor while the lower part the two different enantiomers of D and L Dermorphin. The effect on the Mu receptor will be analyzed in-line using a X-ray soft matter synchrotron spectroscopy, showing how water is behaving around the molecules.

Parallel to these experiments, we have done and will further perform theoretical investigations in the docking process of ligands onto a mu-receptor molecule performing quantum and classical calculations of the structure and computer simulations on the docking process.

Work packages

WP1: Study of neuro mu-receptor functions exposed to chiral molecules using Time resolved X- ray synchrotron spectroscopy as a function of distance in time (nano to picosecond scale). Time resolved analysis of approach of D and L form of Dermorphin to the mu-receptor.Study of the role of water in neuro mu-receptor functions exposed to chiral molecules, possibly using ortho and para spin water

WP2: Molecular dynamics study of Time resolved dynamics of Neuro mu-receptors under the influence of chiral ligands.Macroscopic water structures around protein molecules investigated with Molecular Dynamics. Molecular dynamics studies through simulations of mu-receptor functioning in lipids and water. Quantum mechanical studies of peptide molecules parallel to MD modelling of aqueous solutions of peptides.

[1] Michael Bache, Karin Stibius, Rolf W. Berg, Nikolaj S. Blom & Henrik G. Bohr (2020) Vibrational spectra and conformations for chiral opiates in changing solvents, Applied Spectroscopy Reviews, DOI: 10.1080/05704928.2020.1797760

Main supervisor: Michael Bache
Co- supervisor: Georgios Kontogeorgis



Michael Bache
DTU Chemical Engineering


Georgios Kontogeorgis
DTU Chemical Engineering
+45 45 25 28 59