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Study on analysis approach of canonical molecular orbital calculation in large-scale molecular system

AIP Conference Proceedings, 2024, Vol.3030 (1)

2024

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Theoretical study of the receptor-binding domain of spike protein of SARS-CoV-2 by canonical molecular orbital calculation

AIP Conference Proceedings, 2022-11, Vol.2611 (1)

2022

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Interaction energy analysis based on canonical Kohn-Sham molecular orbitals calculation of protein

AIP Conference Proceedings, 2021, Vol.2343 (1)

2021

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Computational Study of Excess Electron Mobility in High-Pressure Liquid Benzene

Journal of physical chemistry. C, 2016-04, Vol.120 (16), p.8490-8501

2016

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Quantum chemical calculation of hole transport properties in crystalline polyethylene

IEEE transactions on dielectrics and electrical insulation, 2016-10, Vol.23 (5), p.3045-3052

2016

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IEEE_Xplore

Recent progress of protein canonical molecular orbital calculation by the third generation density functional method

AIP Conference Proceedings, 2019, Vol.2186 (1)

2019

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Can classical marcus theory describe hole transfer in polyethylene?

IEEE transactions on dielectrics and electrical insulation, 2016-10, Vol.23 (5), p.2978-2984

2016

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IEEE_Xplore

Molecular Power Spring: Circular Dichroism Inversion of Polythiophene Aggregates from the Right-Handed Helix to Left-Handed Helix

The journal of physical chemistry. B, 2019-04, Vol.123 (13), p.2925-2929

2019

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A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14496-1453

2014

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Analysis of electronic structure of the complexes of peptides derived from transactivation domain of the tumor suppressor p53 and MDM2 protein

SEISAN KENKYU, 2023/05/01, Vol.75(2), pp.123-129

2023

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Study of high-performance canonical molecular orbitals calculation for proteins

AIP Conference Proceedings, 2017, Vol.1906 (1)

2017

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Study on the Role in the Catalytic Reaction Occurrence of the Active Site in PETase by Canonical Molecular Orbital Method

SEISAN KENKYU, 2022/05/01, Vol.74(2), pp.161-167

2022

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Study on mechanism of electronic states of Interferon alpha2

SEISAN KENKYU, 2022/05/01, Vol.74(2), pp.153-159

2022

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Multiple mutations in RNA polymerase β-subunit gene (rpoB) in Streptomyces incarnatus NRRL8089 enhance production of antiviral antibiotic sinefungin: modeling rif cluster region by density functional theory

Bioscience, biotechnology, and biochemistry, 2021-04, Vol.85 (5), p.1275-1282

2021

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Clarification of the role of protein in carbonmonoxy myoglobin by investigating electronic states

International journal of quantum chemistry, 2013-11, Vol.113 (21), p.2345-2354

2013

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Synthesis and Characterization of Ethylbis(2-pyridylethyl)amineruthenium Complexes and Two Different Types of C–H Bond Cleavage at an Ethylene Arm

Inorganic chemistry, 2011-06, Vol.50 (11), p.4713-4724

2011

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Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules

Journal of computational chemistry, 2007-04, Vol.28 (5), p.984-995

2007

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Getzler’s relation by localization

Proceedings of the Japan Academy. Series A. Mathematical sciences, 2007-11, Vol.83 (8), p.144-147

Sato, Fumitoshi

2007

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Study of the quasicanonical localized orbital method based on protein structures

The Journal of chemical physics, 2007-11, Vol.127 (18), p.184106-184106

2007

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Preface for the Special Issue on Engineering in Medicine and Biology

SEISAN KENKYU, 2016/05/01, Vol.68(3), pp.181-181

SATO, Fumitoshi

2016

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RELATIONS IN THE TAUTOLOGICAL RING BY LOCALIZATION

대한수학회논문집, 2006, 21(3), , pp.475-490

Sato, Fumitoshi

2006

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Calculation of all-electron wavefunction of hemoprotein cytochrome c by density functional theory

Chemical physics letters, 2001-06, Vol.341 (5), p.645-651

2001

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Density functional calculation of the electronic structure on insulin hexamer

Chemical physics letters, 2007-02, Vol.434 (4), p.331-335

2007

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Analysis of electronic structure of human abnormal prion protein which form amyloid fibrils and its normal prion protein

SEISAN KENKYU, 2024/05/01, Vol.76(2), pp.147-152

2024

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Study on the Electronic Structure of Insulin and its Analogues bound to IGF-1 Receptor by Canonical Molecular Orbital Method

SEISAN KENKYU, 2024/05/01, Vol.76(2), pp.139-146

2024

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Study on analysis approach of canonical molecular orbital calculation in large-scale molecular system

Theoretical study of the receptor-binding domain of spike protein of SARS-CoV-2 by canonical molecular orbital calculation

Interaction energy analysis based on canonical Kohn-Sham molecular orbitals calculation of protein

Computational Study of Excess Electron Mobility in High-Pressure Liquid Benzene

Quantum chemical calculation of hole transport properties in crystalline polyethylene

Recent progress of protein canonical molecular orbital calculation by the third generation density functional method

Can classical marcus theory describe hole transfer in polyethylene?

Molecular Power Spring: Circular Dichroism Inversion of Polythiophene Aggregates from the Right-Handed Helix to Left-Handed Helix

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules

Analysis of electronic structure of the complexes of peptides derived from transactivation domain of the tumor suppressor p53 and MDM2 protein

Study of high-performance canonical molecular orbitals calculation for proteins

Study on the Role in the Catalytic Reaction Occurrence of the Active Site in PETase by Canonical Molecular Orbital Method

Study on mechanism of electronic states of Interferon alpha2

Multiple mutations in RNA polymerase β-subunit gene (rpoB) in Streptomyces incarnatus NRRL8089 enhance production of antiviral antibiotic sinefungin: modeling rif cluster region by density functional theory

Clarification of the role of protein in carbonmonoxy myoglobin by investigating electronic states

Synthesis and Characterization of Ethylbis(2-pyridylethyl)amineruthenium Complexes and Two Different Types of C–H Bond Cleavage at an Ethylene Arm

Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules

Getzler’s relation by localization

Study of the quasicanonical localized orbital method based on protein structures

Preface for the Special Issue on Engineering in Medicine and Biology

RELATIONS IN THE TAUTOLOGICAL RING BY LOCALIZATION

Calculation of all-electron wavefunction of hemoprotein cytochrome c by density functional theory

Density functional calculation of the electronic structure on insulin hexamer

Analysis of electronic structure of human abnormal prion protein which form amyloid fibrils and its normal prion protein

Study on the Electronic Structure of Insulin and its Analogues bound to IGF-1 Receptor by Canonical Molecular Orbital Method

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