The binding of proteins (receptors) to small molecules (ligands) is often the underlying mechanism behind biological processes such as immune response and cell signaling. Understanding how receptors and ligands bind is fundamental to explaining these biological phenomena, and for innovative drug discovery and design. The exploration will include designing methods for analyzing binding pathways and kinetics, focusing on the extraction of computational features from multiple user runs. The product of this will be used in outreach activities performed by the PIs in K-12 schools and local museums. In addition to being potentially applicable in cutting-edge computational biophysics research, the resources will also provide the ideal interface to teach the public about molecular interactions and the role they play in biological processes such as allergic reactions.
This award will develop methods for simulating binding of biomolecules via an interactive collaborative interface that harnesses and integrates multi-user exploration of the energetic landscape through haptic interfaces. This will address the current limitations of molecular docking simulations by facilitating search in the high-dimensional energetic landscape of molecular docking. Results will include a crowd-sourced high-dimensional dataset of energies and molecular configuration from which to extract biophysical properties of binding events. The long-term objective of the work is to develop a fast, accurate system to aid drug discovery by identifying docking pathways and ligand-receptor conformations using crowd-sourced information.
