Daniel Vercauteren Ordinary Full Professor, Emeritus Tel.: +32 81 724557 daniel.vercauteren@unamur.be Research topics: Coarse-grain models, multi-scale force fields, and QM/MM simulations of ligand/protein, protein/membrane, protein/DNA, and protein/protein systems QM methods applied to zeolite, aluminophosphate, and metal/oxide systems

Representative references

• M. Fossépré, L. Leherte, A. Laaksonen, and D.P. Vercauteren, Multiscale Design of Coarse-Grained Elastic Network-Based Potentials for the m Opioid Receptor, J. Mol. Model. 22, 227(20) (2016).

• L. Leherte, A. Petit, D. Jacquemin, D.P. Vercauteren, and A.D. Laurent, Investigating Cyclic Peptides Inhibiting CD2-CD58 Interactions through Molecular Dynamics and Molecular Docking Methods, J. Comput. Aid. Mol. Des. 32, 1295-1313 (2018).

• A.A. Rybakov, I.A. Bryukhanov, S. Todorova, A.V. Larin, D.P. Vercauteren, and G.M. Zhidomirov, Influence of Oxide Support on Pd Properties: a Gain for O Diffusion versus Minor Impact on CH4 Dissociation, Catal. Today, 357, 368-379 (2020).