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Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability

1st ed. 2021., 2021

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Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation

Journal of molecular graphics & modelling, 2020-11, Vol.100, p.107695-107695, Article 107695

2020

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The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA

Molecular cell, 2019-02, Vol.73 (4), p.738-748.e9

2019

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Manufacturability and Properties of Granules and Tablets Using the Eco-Friendly Granulation Method Green Fluidized Bed Granulation Compared to Direct Compression

Chemical and Pharmaceutical Bulletin, 2021/05/01, Vol.69(5), pp.447-455

2021

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Self‐Degradable Lipid‐Like Materials Based on “Hydrolysis accelerated by the intra‐Particle Enrichment of Reactant (HyPER)” for Messenger RNA Delivery

Advanced functional materials, 2020-08, Vol.30 (34), p.n/a

2020

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Promoting Activity of Terpenes on Skin Permeation of Famotidine

Chemical and Pharmaceutical Bulletin, 2023/02/01, Vol.71(2), pp.111-119

2023

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Detailed analysis of low temperature inactivation of respiratory syncytial virus

Scientific reports, 2024-05, Vol.14 (1), p.11823-11823, Article 11823

2024

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Physicochemical Properties and Transdermal Absorption of a Flurbiprofen and Lidocaine Complex in the Non-Crystalline Form

Pharmaceutics, 2023-01, Vol.15 (2), p.318

2023

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Fragmentation at sp2 carbon atoms in fragment molecular orbital method

Journal of computational chemistry, 2020-06, Vol.41 (15), p.1416-1420

2020

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Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation

International journal of pharmaceutics, 2022-03, Vol.615, p.121477-121477, Article 121477

2022

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The Development and Characterization of Novel Ionic Liquids Based on Mono- and Dicarboxylates with Meglumine for Drug Solubilizers and Skin Permeation Enhancers

Pharmaceutics, 2024-02, Vol.16 (3), p.322

2024

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Application of Model Core Potentials to Zn- and Mg-containing Metalloproteins in the Fragment Molecular Orbital Method

Chem-Bio Informatics Journal, 2023/07/20, Vol.23, pp.14-25

2023

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FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.777-794

2021

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Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method

Japanese Journal of Applied Physics, 2019-12, Vol.58 (12), p.120906

2019

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Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4594-4612

2021

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Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

RSC advances, 2021-01, Vol.11 (6), p.3272-3279

2021

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Destabilization of DNA through interstrand crosslinking by UO22

Chemical communications (Cambridge, England), 2019-01, Vol.55 (14), p.2015-2018

2019

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Fragment molecular orbital calculations for biomolecules

Current opinion in structural biology, 2022-02, Vol.72, p.127-134

2022

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Study of Orally Disintegrating Tablets Using Erythritol as an Excipient Produced by Moisture-Activated Dry Granulation (MADG)

Pharmaceuticals (Basel, Switzerland), 2022-08, Vol.15 (8), p.1004

2022

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Higher-order correlated calculations based on fragment molecular orbital scheme

Theoretical chemistry accounts, 2011-10, Vol.130 (2-3), p.515-530

2011

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Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques

Computational and theoretical chemistry, 2015-06, Vol.1061, p.12-22

2015

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Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti

BMC biology, 2022-02, Vol.20 (1), p.43-43, Article 43

2022

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Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.25-30

2019

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Sulfated Hyaluronan Binds to Heparanase and Blocks Its Enzymatic and Cellular Actions in Carcinoma Cells

International journal of molecular sciences, 2022-05, Vol.23 (9), p.5055

2022

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Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules

Chem-Bio Informatics Journal, 2019/03/22, Vol.19, pp.5-18

2019

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Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability

Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation

The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA

Manufacturability and Properties of Granules and Tablets Using the Eco-Friendly Granulation Method Green Fluidized Bed Granulation Compared to Direct Compression

Self‐Degradable Lipid‐Like Materials Based on “Hydrolysis accelerated by the intra‐Particle Enrichment of Reactant (HyPER)” for Messenger RNA Delivery

Promoting Activity of Terpenes on Skin Permeation of Famotidine

Detailed analysis of low temperature inactivation of respiratory syncytial virus

Physicochemical Properties and Transdermal Absorption of a Flurbiprofen and Lidocaine Complex in the Non-Crystalline Form

Fragmentation at sp2 carbon atoms in fragment molecular orbital method

Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation

The Development and Characterization of Novel Ionic Liquids Based on Mono- and Dicarboxylates with Meglumine for Drug Solubilizers and Skin Permeation Enhancers

Application of Model Core Potentials to Zn- and Mg-containing Metalloproteins in the Fragment Molecular Orbital Method

FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method

Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins

Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

Destabilization of DNA through interstrand crosslinking by UO22

Fragment molecular orbital calculations for biomolecules

Study of Orally Disintegrating Tablets Using Erythritol as an Excipient Produced by Moisture-Activated Dry Granulation (MADG)

Higher-order correlated calculations based on fragment molecular orbital scheme

Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques

Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti

Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Sulfated Hyaluronan Binds to Heparanase and Blocks Its Enzymatic and Cellular Actions in Carcinoma Cells

Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules

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