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6 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

274

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Theoretical and Computational Chemistry

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

Hideo Doi, Tatsuya Nakano, Kota Sakakura, Kazuki Akisawa, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki

Version 1 posted 29 November 2024

105

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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

485

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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

977

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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

242

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Theoretical and Computational Chemistry

Concurrent processing of VQE-UCCSD calculations with the FMO scheme

Hideo Doi, Kenji Sugisaki, Tatsuya Nakano, Takahiro Katagiri, Yuji Mochizuki

Version 1 posted 06 March 2025

87

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