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Microsecond-timescale MD simulation of EGFR minor mutation predicts the structural flexibility of EGFR kinase core that reflects EGFR inhibitor sensitivity.
Yoshizawa T, Uchibori K, Araki M, Matsumoto S, Ma B, Kanada R, Seto Y, Oh-Hara T, Koike S, Ariyasu R, Kitazono S, Ninomiya H, Takeuchi K, Yanagitani N, Takagi S, Kishi K, Fujita N, Okuno Y, Nishio M, Katayama R. Yoshizawa T, et al. Among authors: kanada r. NPJ Precis Oncol. 2021 Apr 16;5(1):32. doi: 10.1038/s41698-021-00170-7. NPJ Precis Oncol. 2021. PMID: 33863983 Free PMC article.
Prediction of ALK mutations mediating ALK-TKIs resistance and drug re-purposing to overcome the resistance.
Okada K, Araki M, Sakashita T, Ma B, Kanada R, Yanagitani N, Horiike A, Koike S, Oh-Hara T, Watanabe K, Tamai K, Maemondo M, Nishio M, Ishikawa T, Okuno Y, Fujita N, Katayama R. Okada K, et al. Among authors: kanada r. EBioMedicine. 2019 Mar;41:105-119. doi: 10.1016/j.ebiom.2019.01.019. Epub 2019 Jan 17. EBioMedicine. 2019. PMID: 30662002 Free PMC article.
Molecular dynamics simulation-guided drug sensitivity prediction for lung cancer with rare EGFR mutations.
Ikemura S, Yasuda H, Matsumoto S, Kamada M, Hamamoto J, Masuzawa K, Kobayashi K, Manabe T, Arai D, Nakachi I, Kawada I, Ishioka K, Nakamura M, Namkoong H, Naoki K, Ono F, Araki M, Kanada R, Ma B, Hayashi Y, Mimaki S, Yoh K, Kobayashi SS, Kohno T, Okuno Y, Goto K, Tsuchihara K, Soejima K. Ikemura S, et al. Among authors: kanada r. Proc Natl Acad Sci U S A. 2019 May 14;116(20):10025-10030. doi: 10.1073/pnas.1819430116. Epub 2019 May 1. Proc Natl Acad Sci U S A. 2019. PMID: 31043566 Free PMC article.
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
Takaba K, Watanabe C, Tokuhisa A, Akinaga Y, Ma B, Kanada R, Araki M, Okuno Y, Kawashima Y, Moriwaki H, Kawashita N, Honma T, Fukuzawa K, Tanaka S. Takaba K, et al. Among authors: kanada r. J Comput Chem. 2022 Jul 30;43(20):1362-1371. doi: 10.1002/jcc.26940. Epub 2022 Jun 9. J Comput Chem. 2022. PMID: 35678372
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: kanada r. 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
32 results