Research on interactive dynamic drug molecule docking based on virtual reality and molecular dynamics simulation
Molecular docking stands as a pivotal method for investigating molecular interactions in the field of drug discovery.Traditional molecular docking relies on computer-based simulations,which,while valuable,but may fall short in terms of visualiza-tion.The advancements in interactive virtual reality technology provides a more intuitive and immersive approach for molecular docking.In this study,molecular dynamics simulations were conducted to obtain the representative molecular structures and vibra-tional modes,and virtual reality technology was utilized to achieve interactive molecular docking within a virtual environment.The results demonstrated that the integration of molecular dynamics simulation and virtual reality technology enabled interactive and dy-namic molecule docking with real-time feedback.The proposed approach allowed for a more intuitive visualization of the binding mode of protein-ligand structure and interaction analysis by combining expert knowledge and real-time computation.This research presented a forward-looking research method in the field of drug molecule design.
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维普
