Quantum chemical approach to chemical phenomena in bio-related molecules : Bioinformatics

QM/MM simulations based on ab initio molecular orbital theory are now expected to become one of the useful tools for understanding atomic scale mechanisms of chemical phenomena occurring in biological systems and also predicting such properties to artificially modify natural compounds to be more efficient for industrial use. Especially, it will be the key to in silico screening to make pharmaceutical production more cost effective. Here, a QM/MM code recently developed is introduced and computational results are presented, although they are preliminary.