Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes. - Keiji Morokuma; Djamaladdin G. Musaev; Thom Vreven; Harold Basch; Maricel Torrent; Dmitry V. Khoroshun (IBM J. Res. Dev., 2001)

Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. - Maricel Torrent; Djamaladdin G. Musaev; Harold Basch; Keiji Morokuma (J. Comput. Chem., 2002)

A comparative study of various computational approaches in calculating the structure of pyridoxal 5r-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2005)

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. - Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev (J. Comput. Chem., 2006)

Electronic reorganization: Origin of sigma trans promotion effect. - Dmitry V. Khoroshun; Djamaladdin G. Musaev; Keiji Morokuma (J. Comput. Chem., 2007)

A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. - Alexey L. Kaledin; Craig L. Hill; Tianquan Lian; Djamaladdin G. Musaev (J. Comput. Chem., 2019)