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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 7: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods I
CPP 7.1: Vortrag
Montag, 9. März 2026, 11:30–11:45, ZEU/0255
Exploration of quantum-mechanical space towards olfactorial receptor and body odor volatilomes interaction — •Li Chen1, Leonardo Medrano Sandonas1, Shirong Huang1, and Gianaurelio Cunibert1,2 — 1Institute for Materials Science and Max Bergmann Center for Biomaterials, TUD Dresden University of Technology, 01062 Dresden, Germany — 2Dresden Center for Computational Materials Science (DCMS), TUD Dresden University of Technology, 010628 Dresden, Germany
We present the MORE-QX dataset generated from quantum-mechanical (QM) simulations of atomistic systems spanning diverse design stages for gas sensing. The dataset contains 23,838 and 10,441 BOV*receptor dimer systems in the gas phase and on graphene surfaces, respectively, to obtain sensing-related binding features. By analyzing the property space spanned by MORE-QX, we observe substantial flexibility in identifying interaction configurations with desired electronic binding characteristics, owing to the weak correlations among the properties. To gain insights into the complex interplay between these sensing properties, we construct tree-based machine-learning models for fast evaluation of binding features using only QM molecular properties, and combine them with an explainability framework to identify the key design factors of BOV*receptor systems that govern sensing performance. Our work provides valuable insights into the sensing mechanism and design principles of olfactorial receptors for BOV sensing.
Keywords: Olfactorial receptor; Body odor volatilomes; Machine learning; XAI; DFT