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Theoretical and Computational Chemistry

Working Paper

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

Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka

Version 1 posted 17 March 2020

2,115

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Biological and Medicinal Chemistry

Working Paper

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

Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Shun Kitahara, Yusuke Tachino, Yuji Mochizuki

Version 2 posted 30 March 2021

460

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Theoretical and Computational Chemistry

Working Paper

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

Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka

Version 1 posted 11 September 2020

879

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Theoretical and Computational Chemistry

Working Paper

Automatic Molecular Fragmentation by Evolutionary Optimisation

Fiona Yu, Jorge Galvez-Vallejo, Giuseppe Maria Junior Barca

Version 1 posted 06 August 2024

158

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Theoretical and Computational Chemistry

Review

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens

Version 2 posted 04 June 2024

243

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Physical Chemistry

Working Paper

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

Hirotomo Moriwaki, Yusuke Kawashima, Chiduru Watanabe, Kikuko Kamisaka, Yoshio Okiyama, Kaori Fukuzawa, Teruki Honma

Version 2 posted 08 July 2024

418

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Theoretical and Computational Chemistry

Working Paper

Statistical Interaction Analyses on AgamOBP1 - DEET/Icaridin Complex

Kazuki Akisawa, Yurina Sakuma, Akiko Tsukamoto, Hideo Doi, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Yuji Mochizuki

Version 1 posted 21 October 2024

69

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7 results in FMO in Keywords: FMO

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

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

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

Automatic Molecular Fragmentation by Evolutionary Optimisation

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

Statistical Interaction Analyses on AgamOBP1 - DEET/Icaridin Complex

7 results in Keywords: FMO