Yuji Mochizuki
Rikkyo University
H-index: 40
Asia-Japan
Top articles of Yuji Mochizuki
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Towards tailoring hydrophobic interaction with uranyl (vi) oxygen for C–H activation | Chemical Communications | Satoru Tsushima Jérôme Kretzschmar Hideo Doi Koji Okuwaki Masashi Kaneko | 2024 |
Enhancement of energy decomposition analysis in fragment molecular orbital calculations | Journal of Computational Chemistry | Sota Matsuoka Kota Sakakura Yoshinobu Akinaga Kazuki Akisawa Koji Okuwaki | 2024/5/5 |
Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital … | The Journal of Physical Chemistry B | Yuma Handa Koji Okuwaki Yusuke Kawashima Ryo Hatada Yuji Mochizuki | 2024/3/4 |
Unitary coupled-cluster singles and doubles (UCCSD) calculations in conjunction with fragment molecular orbital (FMO) scheme | arXiv preprint arXiv:2402.17993 | Kenji Sugisaki Tatsuya Nakano Yuji Mochizuki | 2024/2/28 |
Lattice folding simulation of peptide by quantum computation | Journal of Computer Chemistry, Japan-International Edition | Rui SAITO Koji OKUWAKI Yuji MOCHIZUKI Ryutaro NAGAI Takumi KATO | 2023 |
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 | 2023/7/25 | |
Bifurcated Hydrogen Bonds in a Peptide Crystal Unveiled by X-ray Diffraction and Polarized Raman Spectroscopy | Crystal Growth & Design | Kazunori Motai Nao Koishihara Takuma Narimatsu Hiroyoshi Ohtsu Masaki Kawano | 2023/5/10 |
Development of reverse mapping system bridging dissipative particle dynamics and fragment molecular orbital calculation | Japanese Journal of Applied Physics | Koji Okuwaki Hideo Doi Taku Ozawa Yuji Mochizuki | 2023/11/3 |
Device, system, method and program for producing fragment model | 2023/1/10 | ||
Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects | Electronic Structure | Kenji Sugisaki VS Prasannaa Satoshi Ohshima Takahiro Katagiri Yuji Mochizuki | 2023/9/25 |
Practical computational chemistry course for a comprehensive understanding of organic, inorganic, and physical chemistry: From molecular interactions to chemical reactions | Journal of Chemical Education | Nahoko Kuroki Yuji Mochizuki Hirotoshi Mori | 2023/1/4 |
Dissipative particle dynamics simulation for peptoid nanosheet with non-empirical parameter set | Japanese Journal of Applied Physics | Yusuke Tachino Koji Okuwaki Hideo Doi Kazuki Akisawa Yuji Mochizuki | 2023/9/6 |
X-ray absorption spectroscopy in aqueous solution to investigate sodium ion coordination to lipid bilayers | Yu Kinjo Masanari Nagasaka Koji Okuwaki Yuji Mochizuki Ryugo Tero | 2023 | |
Machine learning to improve efficiency of non-empirical interaction parameter for dissipative particle dynamics (DPD) simulation | Japanese Journal of Applied Physics | Hideo Doi Sota Matsuoka Koji Okuwaki Ryo Hatada Sojiro Minami | 2023/7/28 |
Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C 2v quasi-reaction pathway of beryllium insertion into … | Physical Chemistry Chemical Physics | Kenji Sugisaki Takumi Kato Yuichiro Minato Koji Okuwaki Yuji Mochizuki | 2022 |
The ABINIT-MP Program | Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability | Yuji Mochizuki Tatsuya Nakano Kota Sakakura Yoshio Okiyama Hiromasa Watanabe | 2021 |
Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method (preprint) | Tanaka Shigenori Tokutomi Shusuke Hatada Ryo Okuwaki Koji Akisawa Kazuki | 2021 | |
Density-Matrix Based Scheme of Basis Selection for Linear Combination of Fragment Molecular Orbitals | Journal of the Physical Society of Japan | Yoshio Okiyama Yuji Mochizuki Masanori Yamanaka Shigenori Tanaka | 2021/6/15 |
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations | RSC advances | Kazuki Akisawa Ryo Hatada Koji Okuwaki Yuji Mochizuki Kaori Fukuzawa | 2021 |
Acceleration of environmental electrostatic potential using cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method | Bulletin of the Chemical Society of Japan | Yoshio Okiyama Tatsuya Nakano Chiduru Watanabe Kaori Fukuzawa Yuto Komeiji | 2021/1 |
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