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Mitsunori Ikeguchi
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2020 – today
- 2024
- [j16]Masao Inoue, Toru Ekimoto, Tsutomu Yamane, Mitsunori Ikeguchi
:
Computational Analysis of Activation of Dimerized Epidermal Growth Factor Receptor Kinase Using the String Method and Markov State Model. J. Chem. Inf. Model. 64(9): 3884-3895 (2024) - 2023
- [j15]Kei Moritsugu
, Toru Ekimoto, Mitsunori Ikeguchi
, Akinori Kidera:
Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease. J. Chem. Inf. Model. 63(1): 240-250 (2023) - [j14]Naoki Ogawa
, Masateru Ohta
, Mitsunori Ikeguchi
:
Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations. J. Chem. Inf. Model. 63(24): 7860-7872 (2023) - 2022
- [j13]Kosuke Kawama, Yusaku Fukushima, Mitsunori Ikeguchi
, Masateru Ohta
, Takashi Yoshidome
:
gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins. J. Chem. Inf. Model. 62(18): 4460-4473 (2022) - 2021
- [j12]Kei Takedomi
, Masateru Ohta
, Toru Ekimoto, Mitsunori Ikeguchi
:
Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor. J. Chem. Inf. Model. 61(7): 3583-3592 (2021) - [j11]Toru Ekimoto, Takafumi Kudo, Tsutomu Yamane, Mitsunori Ikeguchi
:
Mechanism of Vitamin D Receptor Ligand-Binding Domain Regulation Studied by gREST Simulations. J. Chem. Inf. Model. 61(7): 3625-3637 (2021) - 2020
- [j10]Takashi Yoshidome
, Mitsunori Ikeguchi
, Masateru Ohta
:
Comprehensive 3D-RISM analysis of the hydration of small molecule binding sites in ligand-free protein structures. J. Comput. Chem. 41(28): 2406-2419 (2020) - [j9]Koichiro Kato
, Tomohide Masuda, Chiduru Watanabe
, Naoki Miyagawa, Hideo Mizouchi, Shumpei Nagase, Kikuko Kamisaka, Kanji Oshima, Satoshi Ono
, Hiroshi Ueda, Atsushi Tokuhisa
, Ryo Kanada, Masateru Ohta
, Mitsunori Ikeguchi
, Yasushi Okuno, Kaori Fukuzawa
, Teruki Honma
:
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning. J. Chem. Inf. Model. 60(7): 3361-3368 (2020)
2010 – 2019
- 2019
- [j8]Shuntaro Chiba
, Yasushi Okuno, Teruki Honma, Mitsunori Ikeguchi:
Force-field parametrization based on radial and energy distribution functions. J. Comput. Chem. 40(29): 2577-2585 (2019) - [j7]Tatsuya Yamada, Tomohiko Hayashi, Simon Hikiri, Naohiro Kobayashi, Hiroshi Yanagawa, Mitsunori Ikeguchi
, Masato Katahira, Takashi Nagata, Masahiro Kinoshita
:
How Does the Recently Discovered Peptide MIP Exhibit Much Higher Binding Affinity than an Anticancer Protein p53 for an Oncoprotein MDM2? J. Chem. Inf. Model. 59(8): 3533-3544 (2019) - 2010
- [j6]Yuko Ito
, Mitsunori Ikeguchi:
Structural fluctuation and concerted motions in F1-ATPase: A molecular dynamics study. J. Comput. Chem. 31(11): 2175-2185 (2010)
2000 – 2009
- 2009
- [j5]Satoshi Omori, Sotaro Fuchigami
, Mitsunori Ikeguchi, Akinori Kidera:
Linear response theory in dihedral angle space for protein structural change upon ligand binding. J. Comput. Chem. 30(16): 2602-2608 (2009) - 2004
- [j4]Mitsunori Ikeguchi:
Partial rigid-body dynamics in NPT, NPAT and NPT ensembles for proteins and membranes. J. Comput. Chem. 25(4): 529-541 (2004) - 2002
- [j3]Shugo Nakamura, Daisuke Kyono, Mitsunori Ikeguchi, Kentaro Shimizu:
New method for parallel computation of Hessian matrix of conformational energy function in internal coordinates. J. Comput. Chem. 23(4): 463-469 (2002)
1990 – 1999
- 1999
- [j2]Hiroshi Yoshikawa, Mitsunori Ikeguchi, Shugo Nakamura, Kentaro Shimizu, Junta Doi:
Prediction of protein structure classes and secondary structures by means of hidden Markov models. Syst. Comput. Jpn. 30(13): 13-22 (1999) - 1998
- [j1]Shugo Nakamura, Mitsunori Ikeguchi, Kentaro Shimizu:
Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates. J. Comput. Chem. 19(15): 1716-1723 (1998)
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