Orbital Energetics and Molecular Recognition

摘要

The field of computational chemistry has established that molecular orbital theory is a useful and fundamental way of representing and simulating molecular structure.Energetics of molecular orbitals has provided a direct window to experimentally measured quantities,mainly spectroscopic observables.In this communication,we first show that orbital energy fluctuations,based on canonical ab initio molecular dynamics simulations,exhibit significant asymmetry.We hypothesize that the asymmetry of orbital energy fluctuation will reflect how the molecule interacts with the environment.To test this hypothesis,we developed a new class of QSAR/QSPR descriptors,termed DYNEVA (DYNamic EigenVAlues).This work posts an improvement upon the predictive power of quantum mechanically derived descriptors by including the temporal dimension of atomic orbital energetics,further support that capturing the evolution of fundamental quantities can lead to more accurate prediction of biomolecular interaction.