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By leveraging a combination of computational and experimental approaches, we aim to deepen our understanding of membrane transport mechanisms to pharmacologically target relevant disease processes for intervention.
Our research interests focus on the development and application of molecular modelling, molecular dynamics simulations together with other chem- and bioinformatic tools for designing novel bioactive molecules, and the characterization of their interactions with biological targets. On the experimental side, we are actively involved in the development of novel NMR-based methods for studying structure and stereochemistry of challenging natural products and drug-like molecules, which is still one of the major bottlenecks in drug discovery.
People
MD simulations of ion channels
MD simulations of ion channels
Free energy calculations
NMR for natural products.
NMR analysis of cyclic peptides.
MD simulations of membrane transport mechanism.
NMR investigation of natural products
Computational investigation of ion channel modulation.
Cell Painting analysis.
Free energy calculations