Jissy Kuriappan

Individual EU funding of 180,277 euros for rational design of anticancer drugs targeting human topoisomerases. • Learnt and applied docking, virtual screening, homology structure modeling, ligand- and structure-based methods, classical/scaled MD simulations • Contributed to a group including computational chemists, medicinal chemists, crystallographers, and biochemists. • PRACE funding for supercomputing time (Cineca). • mastered scaled MD and Schrödinger modules.

• Quantum, QM/MM and Molecular Dynamics simulations for computational enzymology. • Theory development. • Effectively supervising and monitoring peers, motivating them to complete projects, facilitating group discussions. • Editing and proofreading scientific documents. • Communicating to large groups conveying scientific research results to expert/non-expert audiences. • Collaborating with leading researchers in the field of biomolecular simulations and computer-aided drug design.

Development and Application of Adaptive QM/MM methods