Canonical molecular orbitals calculation of protein based on the hybrid DFT
Analysis of the reaction mechanisms of protein
Design of enzymes, nanomaterials, and medicines
Proteins are intricate molecules working efficiently with a minimal amount of energy. The remarkable functions of proteins are inseparable from their large-scale and complex structures. The straightforward approach for explaining and predicting the essence of the protein functions is the analysis of the reaction mechanisms using quantum chemistry based on the entire molecular structure. Our group is investigating and developing ProteinDF/QCLO, the canonical molecular orbitals calculation program for proteins based on the hybrid density functional theory (DFT). We aim at designing new enzymes, nanomaterials, and medicines.