B. (Bernd) Ensing

Dr. Bernd Ensing is an Associate Professor at the van 't Hoff Institute for Molecular Sciences (HIMS) within the University of Amsterdam's Faculty of Science. He directs the AI4Science Laboratory, focusing on integrating artificial intelligence with molecular simulations. His research spans computational chemistry, catalyst design, and biophysical systems, emphasizing bio-inspired materials and electron/proton transfer mechanisms.

Key research areas include: molecular simulations of catalytic processes (e.g., hydrogenase enzymes), multiscale modeling of soft materials, and machine learning-enhanced data analysis. He develops advanced algorithms like Path-metadynamics and FABULOUS for free energy exploration and reaction coordinate identification.

Notable contributions include studies on polyether solubility in water, light-activated proteins' signaling mechanisms, and adaptive resolution simulations (Hybrid-atomistic/coarse-grained methods). His group collaborates on AI-driven material discovery and sustainable chemistry solutions.

He has supervised numerous student projects at bachelor/master levels, requiring expertise in quantum chemistry, thermodynamics, or programming. The AI4Science Lab promotes open-source tools via GitHub and community-driven initiatives like PLUMED tutorials.