Orbital Energetics and Molecular Recognition

We present data demonstrating that orbital eigenenergy fluctuation recorded in the course of ab initio molecular dynamics calculations contains information relevant in determining molecular behavior and recognition. A simple scheme is presented that maps these data to molecular descriptors. Using computational drug design as the context, these descriptors are compared with previous electronic eigenvalue descriptor methods with encouraging results. Finally we discuss further methods of mapping electronic structure based molecular dynamics trajectories to Quantitative Structure Activity Relationships (QSAR).