Keiji Morokuma

Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, Keiji Morokuma: Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies. Journal of Computational Chemistry 32(15): 3154-3167 (2011)

Dmitry V. Khoroshun, Djamaladdin G. Musaev, Keiji Morokuma: Electronic reorganization: Origin of sigma trans promotion effect. Journal of Computational Chemistry 28(1): 423-441 (2007)

Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev: A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. Journal of Computational Chemistry 27(12): 1438-1445 (2006)

Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev: A comparative study of various computational approaches in calculating the structure of pyridoxal 5^r-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment. Journal of Computational Chemistry 26(5): 443-446 (2005)

Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch: Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry 24(6): 760-769 (2003)

Maricel Torrent, Djamaladdin G. Musaev, Harold Basch, Keiji Morokuma: Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. Journal of Computational Chemistry 23(1): 59-76 (2002)

Keiji Morokuma, Djamaladdin G. Musaev, Thom Vreven, Harold Basch, Maricel Torrent, Dmitry V. Khoroshun: Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes. IBM Journal of Research and Development 45(3): 367-396 (2001)

Thom Vreven, Keiji Morokuma: On the application of the IMOMO (integrated molecular orbital + molecular orbital) method. Journal of Computational Chemistry 21(16): 1419-1432 (2000)

Feliu Maseras, Keiji Morokuma: IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. Journal of Computational Chemistry 16(9): 1170-1179 (1995)

Y. Osamura, Shinichi Yamabe, F. Hirota, Haruo Hosoya, Sayaka Iwata, H. Kashiwagi, Keiji Morokuma, M. Togasi, Shigeru Obara: Quantum chemistry literature data base. Journal of Chemical Information and Computer Sciences 21(2): 86-90 (1981)