Keiji Morokuma
According to our database1,
Keiji Morokuma
authored at least 16 papers
between 1981 and 2019.
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Bibliography
2019
2017
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.
J. Comput. Chem., 2017
2016
Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism.
J. Comput. Chem., 2016
2014
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
J. Comput. Chem., 2014
2011
Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a).
J. Chem. Inf. Model., 2011
Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies.
J. Comput. Chem., 2011
2007
J. Comput. Chem., 2007
2006
A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction.
J. Comput. Chem., 2006
2005
A comparative study of various computational approaches in calculating the structure of pyridoxal 5<sup>r</sup>-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment.
J. Comput. Chem., 2005
2004
Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
J. Comput. Chem., 2004
2003
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
J. Comput. Chem., 2003
2002
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.
J. Comput. Chem., 2002
2001
Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes.
IBM J. Res. Dev., 2001
2000
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
J. Comput. Chem., 2000
1995
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
J. Comput. Chem., 1995
1981