Ab initio energy calculations and frontier orbital evaluation of rhodomyrtoxin B with the guanine-cytosine DNA base pair

Single point ab initio calculations were performed to determine the minimum energy intercalation orientation of rhodomyrtoxin B with the DNA base pair guanine-cytosine. The calculations were performed with the MP2 calculation method and the 6--31 G(d)basis set. Frontier molecular orbitals were then constructed of the minimum energy orientation using MOPAC semi-empirical calculations to determine whether the frontier orbital diagrams could be used to identify this same orientation. It was determined that the frontier molecular orbitals would not predict the exact same orientation as identified by the ab initio calculations.