Researcher

Roy Aerts

Research Expertise:My research activities fall under spectroscopy and medicinal chemistry. The former include spectroscopic measurements and computational analysis of infrared, Raman, UV-vis absorption, and their chiral variants vibrational circular dichroism, Raman optical activity and electronic circular dichroism. The main application in which I work is conformational analysis of small molecules, absolute configuration determination and analysis of macromolecular structures. Within medicinal chemistry, my expertise revolves around the implementation of pharmacophore scores/representations as the basis for a generative model (ML based), aimed at hit-to-lead or lead optimization.

Keywords:UV/VIS SPECTRA, MOLECULAR MODELLING, DATA ANALYSIS, DENSITY FUNCTIONAL THEORY, PYTHON, SPECTROSCOPY (VIBRATIONAL ), Chemistry (incl. biochemistry)

Disciplines:Analytical chemistry, Medicinal and biomolecular chemistry, Physical chemistry, Theoretical and computational chemistry

Research techniques:I offer the recording and analysis of vibrational (IR, Raman, VCD, ROA) and/or electronic (UV-vis, ECD) spectroscopic spectra. The analysis often includes conformational sampling methods (molecular mechanics or molecular dynamics based), density functional theory (DFT) methods (for spectral predictions), and a deep analysis of the data (cheminformatics). I can also be consulted for general Python implementations of chemistry problems.

Users of research expertise:Any research group, research institute, or company that require or want to try out expert-level vibrational or electronic spectroscopic measurements and analysis.