Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study. - Cherumuttathu H. Suresh; Aswathy Mary Vargheese; K. Periya Vijayalakshmi; Neetha Mohan; Nobuaki Koga (J. Comput. Chem., 2008)

Comparison of aromatic NH***pi, OH***pi, and CH***pi interactions of alanine using MP2, CCSD, and DFT methods. - Neetha Mohan; Kunduchi P. Vijayalakshmi; Nobuaki Koga; Cherumuttathu H. Suresh (J. Comput. Chem., 2010)

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation. - Takuya Okamoto; Kenta Yamada; Yoshiyuki Koyano; Toshio Asada; Nobuaki Koga; Masataka Nagaoka (J. Comput. Chem., 2011)

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations. - Kenta Yamada; Yoshiyuki Koyano; Takuya Okamoto; Toshio Asada; Nobuaki Koga; Masataka Nagaoka (J. Comput. Chem., 2011)

Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P‒O bond in phosphine oxides. - Kenta Yamada; Nobuaki Koga (J. Comput. Chem., 2013)

Imine hydrosilylation using an iron complex catalyst: A computational study. - AbdelRahman A. Dahy; Nobuaki Koga (J. Comput. Chem., 2019)

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation. - Kentaro Matsumoto; Masayoshi Takayanagi; Yuichi Suzuki; Nobuaki Koga; Masataka Nagaoka (J. Comput. Chem., 2019)

A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]2+. - Satoru Iuchi; Nobuaki Koga (J. Comput. Chem., 2021)