Hajime Hirao

According to our database, Hajime Hirao authored at least 7 papers between 2008 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2025

Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study.

Honghui Zhang, Hajime Hirao

J. Chem. Inf. Model., 2025

QM/MM Study of the Metabolic Oxidation of 6′,7′-Dihydroxybergamottin Catalyzed by Human CYP3A4: Preferential Formation of the γ-Ketoenal Product in Mechanism-Based Inactivation.

Junfang Yan, Hajime Hirao

J. Chem. Inf. Model., 2025

2023

Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4.

Dongxiao Yue, Hajime Hirao

J. Chem. Inf. Model., December, 2023

2018

Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics.

Ruixing Wang, Mikhail Ozhgibesov, Hajime Hirao

J. Comput. Chem., 2018

2016

Partial hessian fitting for determining force constant parameters in molecular mechanics.

Ruixing Wang, Mikhail Ozhgibesov, Hajime Hirao

J. Comput. Chem., 2016

2011

Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a).

Nguyen Hoa My, Hajime Hirao, Dang Ung Van, Keiji Morokuma

J. Chem. Inf. Model., 2011

2008

A reactive bond orbital investigation of the Diels-Alder reaction between 1, 3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses.

Hajime Hirao

J. Comput. Chem., 2008