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High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning.
Kato K, Masuda T, Watanabe C, Miyagawa N, Mizouchi H, Nagase S, Kamisaka K, Oshima K, Ono S, Ueda H, Tokuhisa A, Kanada R, Ohta M, Ikeguchi M, Okuno Y, Fukuzawa K, Honma T. Kato K, et al. Among authors: kamisaka k. J Chem Inf Model. 2020 Jul 27;60(7):3361-3368. doi: 10.1021/acs.jcim.0c00273. Epub 2020 Jun 30. J Chem Inf Model. 2020. PMID: 32496771
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
Takaya D, Watanabe C, Nagase S, Kamisaka K, Okiyama Y, Moriwaki H, Yuki H, Sato T, Kurita N, Yagi Y, Takagi T, Kawashita N, Takaba K, Ozawa T, Takimoto-Kamimura M, Tanaka S, Fukuzawa K, Honma T. Takaya D, et al. Among authors: kamisaka k. J Chem Inf Model. 2021 Feb 22;61(2):777-794. doi: 10.1021/acs.jcim.0c01062. Epub 2021 Jan 29. J Chem Inf Model. 2021. PMID: 33511845
New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety.
Cho N, Kikuzato K, Futamura Y, Shimizu T, Hayase H, Kamisaka K, Takaya D, Yuki H, Honma T, Niikura M, Kobayashi F, Watanabe N, Osada H, Koyama H. Cho N, et al. Among authors: kamisaka k. Bioorg Med Chem. 2022 Jul 15;66:116830. doi: 10.1016/j.bmc.2022.116830. Epub 2022 May 14. Bioorg Med Chem. 2022. PMID: 35594648
96 results