Articles by Koji Okuwaki | Synthical

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9

Large-scale FMO-MP2 calculations of the spike protein droplet model

29 November 2024 by Hideo Doi and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Statistical Interaction Analyses on AgamOBP1 - DEET/Icaridin Complex

21 October 2024 by Kazuki Akisawa and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins

24 July 2024 by Koji Okuwaki and others at

Osaka University

Theoretical and Computational Chemistry, Physical Chemistry

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

25 July 2023 by Yuma Handa and others at

Hoshi University

Physical Chemistry, Biophysical Chemistry

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

25 June 2021 by Kenji Sugisaki and others at

Osaka City University

Quantum Computing, Theoretical and Computational Chemistry

Fragment Molecular Orbital Based Interaction Analyses on Complexes Between RBD Variants and ACE2

30 March 2021 by Kazuki Akisawa and others

Biochemistry, Biophysics

Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

10 February 2021 by Shigenori Tanaka and others at

Kobe University

Quantum Mechanics, Biophysical Chemistry

Interaction Analyses on SARS-CoV-2 Spike Protein Based on Large-Scale Correlated Fragment Molecular Orbital Calculations

11 September 2020 by Kazuki Akisawa and others

Chemoinformatics, Computational Chemistry and Modeling

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID:6LU7)

17 March 2020 by Ryo Hatada and others

Chemoinformatics

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

24 September 2019 by Yuji Mochizuki and others

Chemical Education, Quantum Computing

A portable code for dissipative particle dynamics (DPD) simulations with additional specific interactions

17 April 2018 by Hideo Doi and others

Chemical Physics

Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations

24 January 2018 by Sona Saitou and others

Chemical Physics, Computational Physics

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Biophysical Chemistry Quantum Computing Chemoinformatics Chemical Physics Physical Chemistry Theoretical and Computational Chemistry Biochemistry Biophysics Quantum Mechanics Computational Chemistry and Modeling Chemical Education Computational Physics