Koji Okuwaki

KUDAN KAIKAN TERRACE, Kudanminami
Chiyoda, 1020074, Japan

Last Updated: 09/26/2026

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Found 22 publications

Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculations.

Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculations.

Journal: Journal of computer-aided molecular design

Published: March 12, 2026

Elucidating the role of TPGS in felodipine/PVPVA amorphous solid dispersions during water uptake: dissipative particle dynamics simulations using quantum chemistry-based interaction parameters.

Elucidating the role of TPGS in felodipine/PVPVA amorphous solid dispersions during water uptake: dissipative particle dynamics simulations using quantum chemistry-based interaction parameters.

Journal: International journal of pharmaceutics

Published: March 01, 2026

Geometry Optimization Using the Frozen Domain and Partial Dimer Approaches in the Fragment Molecular Orbital Method: Implementation, Benchmark, and Applications to Protein Ligand-Binding Sites.

Geometry Optimization Using the Frozen Domain and Partial Dimer Approaches in the Fragment Molecular Orbital Method: Implementation, Benchmark, and Applications to Protein Ligand-Binding Sites.

Journal: Journal of chemical information and modeling

Published: December 02, 2024

Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet Model.

Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet Model.

Journal: Journal of computational chemistry

Published: November 29, 2024

The seventh blind test of crystal structure prediction: structure ranking methods.

The seventh blind test of crystal structure prediction: structure ranking methods.

Journal: Acta crystallographica Section B, Structural science, crystal engineering and materials

Published: October 17, 2024

The seventh blind test of crystal structure prediction: structure generation methods.

The seventh blind test of crystal structure prediction: structure generation methods.

Journal: Acta crystallographica Section B, Structural science, crystal engineering and materials

Published: October 15, 2024

Quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method.

Quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method.

Journal: Scientific data

Published: July 02, 2024

Towards tailoring hydrophobic interaction with uranyl(VI) oxygen for C-H activation.

Towards tailoring hydrophobic interaction with uranyl(VI) oxygen for C-H activation.

Journal: Chemical communications (Cambridge, England)

Published: April 02, 2024

Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.

Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.

Journal: The journal of physical chemistry. B

Published: March 04, 2024

Enhancement of energy decomposition analysis in fragment molecular orbital calculations.

Enhancement of energy decomposition analysis in fragment molecular orbital calculations.

Journal: Journal of computational chemistry

Published: October 17, 2023

Correction to "Bifurcated Hydrogen Bonds in a Peptide Crystal Unveiled by X-ray Diffraction and Polarized Raman Spectroscopy".

Correction to "Bifurcated Hydrogen Bonds in a Peptide Crystal Unveiled by X-ray Diffraction and Polarized Raman Spectroscopy".

Journal: Crystal growth & design

Published: July 03, 2023

Functional molecular evolution of a GTP sensing kinase: PI5P4Kβ.

Functional molecular evolution of a GTP sensing kinase: PI5P4Kβ.

Journal: The FEBS journal

Published: January 13, 2023

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Last Updated: 09/26/2026