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fragment molecular orbital method

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4 results in Keywords: fragment molecular orbital method

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

Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa

Version 1 posted 25 July 2023

223

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Biological and Medicinal Chemistry

Intermolecular Interaction Among Remdesivir, RNA and RNA-Dependent RNA Polymerase of SARS-CoV-2 Analyzed by Fragment Molecular Orbital Calculation

Koichiro Kato, Teruki Honma, Kaori Fukuzawa

Version 1 posted 26 May 2020

947

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Theoretical and Computational Chemistry

Ab Initio Study of Charge Separation Dynamics and Pump–Probe Spectroscopy in the P3HT/PCBM Blend

Takatoshi Fujita, Takeo Hoshi

Version 2 posted 11 August 2023

186

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Physical Chemistry

Special feature of COVID-19 in FMODB: Fragment molecular orbital calculations and interaction energy analysis of SARS-CoV-2 related proteins

Kaori Fukuzawa, Koichiro Kato, Chiduru Watanabe, Yusuke Kawashima, Yuma Handa, Ami Yamamoto, Kazuki Watanabe, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Teruki Honma

Version 1 posted 18 June 2021

448

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