Markus A. Lill
Department of Medicinal Chemistry and Molecular Pharmacology
Purdue University, USA
Markus A. Lill did his Ph.D research at the Max Planck Institute for Biophysics in Frankfurt, Germany. He performed his postdoctoral research training at the Biographics Laboratory 3R and obtained his Habilitation from the University of Basel. He is currently Assistant Professor in the Department for Medicinal Chemistry and Molecular Pharmacology at the College of Pharmacy at Purdue University.
Development of user-friendly GUI interface for computer-aided drug discovery based on PyMOL.
Development of new computational tool CorLps allowing the simultaneous prediction of multiple interacting loop regions under the stabilizing impact of protein-bound ligands.
Development of a novel computational method Limoc to efficiently quantify protein-ligand binding, explicitly including the dynamics and flexibility of the protein.
Continuous development of a multiscale simulation method for significantly increasing the simulation length that is computationally accessible. The binding pocket is presented in full atomistic detail; the remainder of the protein-ligand complex by coarse-grained representation.
Development of protein modeling concept Raptor based on multidimensional QSAR. It may be the first QSAR method that explicitly simulates ligand-triggered induced fit of the protein, resulting in varying physicochemical fields along with it. The underlying scoring function includes directional terms for hydrogen bonding and treats solvation effects implicitly. This approach makes the Raptor concept independent of a partial-charge model and, as a consequence, allows the modeling of ligand molecules binding to the receptor with different net charges a general problem in molecular modeling.