Computational modeling of biomolecular and intermolecular interactions

This listing focuses on computational modeling approaches to analyze and predict biomolecular and intermolecular interactions relevant to drug discovery and applied chemical research. The methodology combines molecular docking, molecular dynamics simulations, and hybrid MD/DFT approaches to investigate interaction mechanisms, binding stability, and structure–interaction relationships.

The approach has been applied across multiple peer-reviewed research projects, supporting the identification and prioritization of bioactive compounds and interaction hotspots. The generated simulation data provide mechanistic insights that can guide and de-risk experimental studies by narrowing down candidate systems. Future work can include close collaboration with experimental partners for validation, extension to new targets, and adaptation to specific industrial research questions.