Speaker
Description
Two-dimensional materials are well established as highly effective substrates for Surface-Enhanced Resonance Raman Spectroscopy (SERRS) due to their strong chemical enhancement mechanisms and high molecular absorption, which enables the detection of biomolecules with improved sensitivity and selectivity. The iron-protoporphyrin ring complex, also known as heme, is the essential functional core of human hemoproteins. The release of labile heme into the bloodstream serves as a critical indicator of hemolysis and a driver of vascular complications in hemolytic disorders. However, current constraints in accurately quantifying labile heme within complex biological environments make it challenging to establish its exact contribution to vascular pathogenesis. To address this issue our goal is to conduct a comprehensive first-principles computational study of the Raman enhancement of labile heme after adsorption on pristine and boron-doped graphene substrates.
Towards this goal, we perform preliminary benchmark studies of the isolated heme, graphene substrates, and adsorbed heme-graphene systems to establish the validity of our methods. We calculate the phonon modes and raman spectra of the most stable conformational states and analyze the raman shift of the relevant heme vibrational modes. In future work, we plan to build toward a more realistic model by incorporating pathologically relevant axial ligands and solvent interactions of the labile heme, to ultimately provide experimentally verifiable (resonance) Raman spectra which could aid in the early identification of hemolysis.
This work was co-funded by the European Union under the project “Robotics and advanced industrial production” (reg. no. CZ.02.01.01/00/22_008/0004590), by the Czech Science Foundation project No. 24-12643L, and by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID: 90254).