prof. An Ghysels (PhD)

IBiTech-BioMMedA is a research team primarily composed of researchers with a background in (biomedical) engineering. One expertise is the simulation of biological systems at the atomic and molecular scale using a quantum mechanical or classical description. The computational study at this detailed scale gives insights in processes that might not be accessible in an experimental set-up. One project studies the permeability of membranes. Not only nutrients and simple molecules, like oxygen or water, need to be transported through these phospholipid bilayers, but also drug molecules or drug carriers. New computational tools are being developed to study the time scale of the permeation events and associated membrane distortions, which will aid drug delivery design. Another project will study the effect of genetic sequence variants on the binding affinity between small drug molecules and protein binding sites, which should enhance precision medicine where drugs are tailored to the individual’s genes.
 

Prof. dr. ir. An Ghysels obtained her Master in Engineering Sciences – Applied Physics in 2005 at Ghent University, where she studied abroad during an Erasmus year in Grenoble (France). During her PhD at Ghent University (2009), she developed computational methodologies for molecular vibrational modes calculations with applications to chemical kinetics. In collaboration with the National Institutes of Health, Bethesda (MD, USA), her methods were extended to biomolecular systems, such as the large-scale vibrational motions of proteins. During a post-doc year at the University of California – Berkeley (CA, USA), her work led to thermodynamic modeling of flexible porous materials. She was assistant professor (2015) in the Center for Molecular Modeling at Ghent University, where she studied materials and biological systems at the molecular scale. She joined the BioMMedA research group at the same university (2020), with a focus on membrane simulations and precision medicine.
 

• Prof. An Ghysels – full professor
• dr. Sina Safaei (PhD) – post-doctoral researcher
• Elias Wils – doctoral fellow
• Tom Vlaar – doctoral fellow
• Parham Rezaee – doctoral fellow
• Paula Himmelsbach – doctoral fellow
   

• "Exact Kinetics of Drug Permeation Using Transition Interface Sampling". J. Phys. Chem. B, 129 (39), 10019–10034 (2025)
• “Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics”. Biophys. J. 124, 1–16 (2025)
• “Gradations in protein dynamics captured by experimental NMR are not well represented by AlphaFold2 models and other computational metrics”. J. Mol. Biol. 437 (2), 168900 (2025)
• “Capric acid and myristic acid permeability enhancers in curved liposome membranes”. J. Chem. Inf. Model. 63, 21, 6789-6806 (2023)
• "Conformational dynamics of α-1 acid glycoprotein (AGP) in cancer: A comparative study of glycosylated and unglycosylated AGP". Proteins Structure Function and Bioinformatics 92(1), 2023
   

• Lab address: campus UZ Gent, Corneel Heymanslaan 10, entrance 97, 9000 Gent, Belgium
• BioMMedA
• An Ghysels is interested to receive invitations for presentations or talks