Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
Mauri, Théo, Nadzirin, Nurul, Velankar, Sameer, Chaleil, Raphael A. G., Bates, Paul A., Kong, Ren, Liu, Bin, Yang, Guangbo, Liu, Ming, Shi, Hang, Lu, Xufeng, Chang, Shan, Roy, Raj S., Quadir, Farhan, Antoniak, Anna, Czaplewski, Cezary, Giełdoń, Artur, Kogut, Mateusz, Lipska, Agnieszka G., Liwo, Adam, Maszota‐Zieleniak, Martyna, Sieradzan, Adam K., Ślusarz, Rafał, Wesołowski, Patryk A., Zięba, Karolina, Del Carpio Muñoz, Carlos A., Ichiishi, Eiichiro, Harmalkar, Ameya, Gray, Jeffrey J., Ambrosetti, Francesco, Vargas Honorato, Rodrigo, Jandova, Zuzana, Jiménez‐García, Brian, Koukos, Panagiotis I., Van Keulen, Siri, Van Noort, Charlotte W., Réau, Manon, Roel‐Touris, Jorge, Kotelnikov, Sergei, Padhorny, Dzmitry, Porter, Kathryn A., Alekseenko, Andrey, Ignatov, Mikhail, Desta, Israel, Ashizawa, Ryota, Sun, Zhuyezi, Ghani, Usman, Hashemi, Nasser, Vajda, Sandor, Kozakov, Dima, Rosell, Mireia, Rodríguez‐Lumbreras, Luis A., Fernandez‐Recio, Juan, Karczynska, Agnieszka, Grudinin, Sergei, Yan, Yumeng, Li, Hao, Lin, Peicong, Huang, Sheng‐You, Christoffer, Charles, Terashi, Genki, Verburgt, Jacob, Sarkar, Daipayan, Aderinwale, Tunde, Wang, Xiao, Kihara, Daisuke, Nakamura, Tsukasa, Hanazono, Yuya, Gowthaman, Ragul, Guest, Johnathan D., Yin, Rui, Taherzadeh, Ghazaleh, Pierce, Brian G., Cao, Zhen, Cavallo, Luigi, Oliva, Romina, Sun, Yuanfei, Zhu, Shaowen, Shen, Yang, Park, Taeyong, Woo, Hyeonuk, Yang, Jinsol, Kwon, Sohee, Won, Jonghun, Seok, Chaok, Kiyota, Yasuomi, Kobayashi, Shinpei, Harada, Yoshiki, Takeda‐Shitaka, Mayuko, Kundrotas, Petras J., Vakser, Ilya A., Dapkūnas, Justas, Olechnovič, Kliment, Venclovas, Česlovas, Duan, Rui, Qiu, Liming, Xu, Xianjin, Zhang, Shuang, Zou, Xiaoqin, Wodak, Shoshana J.
Published in Proteins, structure, function, and bioinformatics (01.12.2021)
Published in Proteins, structure, function, and bioinformatics (01.12.2021)
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Journal Article
Identification of amino acid residues in the Ah receptor involved in ligand binding
Goryo, Kenji, Suzuki, Ai, Carpio, Carlos A. Del, Siizaki, Kazuhiro, Kuriyama, Eisuke, Mikami, Yoshinori, Kinoshita, Koshi, Yasumoto, Ken-ichi, Rannug, Agneta, Miyamoto, Akira, Fujii-Kuriyama, Yoshiaki, Sogawa, Kazuhiro
Published in Biochemical and biophysical research communications (09.03.2007)
Published in Biochemical and biophysical research communications (09.03.2007)
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Journal Article
Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm
MORITA, Yusuke, ONODERA, Tasuku, DEL CARPIO, Carlos A, SHIN-YOSHI, Takatoshi, NISHINO, Noriaki, SUZUKI, Atsushi, MIYAMOTO, Akira, SUZUKI, Ai, SAHNOUN, Riadh, KOYAMA, Michihisa, TSUBOI, Hideyuki, HATAKEYAMA, Nozomu, ENDOU, Akira, TAKABA, Hiromitsu, KUBO, Momoji
Published in Applied surface science (30.09.2008)
Published in Applied surface science (30.09.2008)
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Conference Proceeding
Journal Article
Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics
Alam, Md. Khorshed, Ahmed, Farouq, Nakamura, Katsuyoshi, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A, Kubo, Momoji, Miyamoto, Akira
Published in Journal of physical chemistry. C (07.05.2009)
Published in Journal of physical chemistry. C (07.05.2009)
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Journal Article
Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method
Koyama, Michihisa, Hayakawa, Jun, Onodera, Tasuku, Ito, Kosuke, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A, Miyamoto, Akira
Published in The journal of physical chemistry. B (07.09.2006)
Published in The journal of physical chemistry. B (07.09.2006)
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Journal Article
Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure
Hattori, Tatsuya, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira
Published in Applied surface science (30.09.2008)
Published in Applied surface science (30.09.2008)
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Conference Proceeding
Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study
Onodera, Tasuku, Kuriaki, Takanori, Morita, Yusuke, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A., Kubo, Momoji, Minfray, Clotilde, Martin, Jean-Michel, Miyamoto, Akira
Published in Applied surface science (30.11.2009)
Published in Applied surface science (30.11.2009)
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Conference Proceeding
Three-dimensional quantitative structure–activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors
Shaikh, Abdul Rajjak, Ismael, Mohamed, Del Carpio, Carlos A., Tsuboi, Hideyuki, Koyama, Michihisa, Endou, Akira, Kubo, Momoji, Broclawik, Ewa, Miyamoto, Akira
Published in Bioorganic & medicinal chemistry letters (15.11.2006)
Published in Bioorganic & medicinal chemistry letters (15.11.2006)
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Journal Article
A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms
Onodera, Tasuku, Morita, Yusuke, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Minfray, Clotilde, Martin, Jean-Michel, Miyamoto, Akira
Published in Applied surface science (30.09.2008)
Published in Applied surface science (30.09.2008)
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Conference Proceeding
First-Principles Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-Based Membranes in Low Humidity Conditions
Koyama, Michihisa, Bada, Kazunori, Sasaki, Kenji, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A, Broclawik, Ewa, Miyamoto, Akira
Published in The journal of physical chemistry. B (14.09.2006)
Published in The journal of physical chemistry. B (14.09.2006)
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Journal Article
Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent iron surface: a hybrid quantum chemical/classical molecular dynamics study
Onodera, Tasuku, Morita, Yusuke, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A, Deka, Ramesh C, Kubo, Momoji, Miyamoto, Akira
Published in Journal of nanoscience and nanotechnology (01.04.2010)
Published in Journal of nanoscience and nanotechnology (01.04.2010)
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Journal Article
Development of porous structure simulator for multi-scale simulation of irregular porous catalysts
Koyama, Michihisa, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira
Published in Applied surface science (30.09.2008)
Published in Applied surface science (30.09.2008)
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Journal Article
Conference Proceeding
The effect of R249S carcinogenic and H168R–R249S suppressor mutations on p53–DNA interaction, a multi scale computational study
Rauf, Shah Md. Abdur, Ismael, Mohamed, Sahu, Kamlesh Kumar, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A, Kubo, Momoji, Miyamoto, Akira
Published in Computers in biology and medicine (01.05.2010)
Published in Computers in biology and medicine (01.05.2010)
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Journal Article
Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2
MALANI, Hema, HAYASHI, Shigekazu, DEL CARPIO, Carlos A, MIYAMOTO, Akira, HUIFENG ZHONG, SAHNOUN, Riadh, TSUBOI, Hideyuki, KOYAMA, Michihisa, HATAKEYAMA, Nozomu, ENDOU, Akira, TAKABA, Hiromitsu, KUBO, Momoji
Published in Applied surface science (01.09.2008)
Published in Applied surface science (01.09.2008)
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Conference Proceeding
Journal Article
Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study
Ahmed, Farouq, Alam, Md. Khorshed, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A, Kubo, Momoji, Miyamoto, Akira
Published in Journal of physical chemistry. C (03.09.2009)
Published in Journal of physical chemistry. C (03.09.2009)
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Journal Article
Robotic Path Planning and Protein Complex Modeling Considering Low Frequency Intra-Molecular Loop and Domain Motions
Carpio, Carlos A. Del, Qiang, Pei, Ichiishi, Eiichiro, Tsuboi, Hideyuki, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Miyamoto, Akira
Published in Genome Informatics (2006)
Published in Genome Informatics (2006)
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Journal Article
Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions
Sahu, Kamlesh Kumar, Ismael, Mohamed, Rauf, Shah Md. Abdur, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Deka, Ramesh Chandra, Del Carpio, Carlos A, Kubo, Momoji, Miyamoto, Akira
Published in Medicinal chemistry research (01.02.2010)
Published in Medicinal chemistry research (01.02.2010)
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Journal Article
A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
Endou, Akira, Onuma, Hiroaki, Kikuchi, Hiromi, Yamashita, Itaru, Serizawa, Kazumi, Inaba, Kenji, Sato, Ryo, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Takaba, Hiromitsu, Carpio, Carlos A. Del, Kubo, Momoji, Kajiyama, Hiroshi, Miyamoto, Akira
Published in Japanese Journal of Applied Physics (01.04.2009)
Published in Japanese Journal of Applied Physics (01.04.2009)
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Journal Article
Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
Serizawa, Kazumi, Onuma, Hiroaki, Kikuchi, Hiromi, Kitagaki, Masaki, Yamashita, Itaru, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Carpio, Carlos A. Del, Kubo, Momoji, Kajiyama, Hiroshi, Miyamoto, Akira
Published in Japanese Journal of Applied Physics (01.04.2009)
Published in Japanese Journal of Applied Physics (01.04.2009)
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Journal Article
Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials
KOYAMA, Michihisa, OGIYA, Kei, HATTORI, Tatsuya, FUKUNAGA, Hiroshi, SUZUKI, Ai, SAHNOUN, Riadh, TSUBOI, Hideyuki, HATAKEYAMA, Nozomu, ENDOU, Akira, TAKABA, Hiromitsu, KUBO, Momoji, CARPIO, Carlos A. DEL, MIYAMOTO, Akira
Published in Journal of Computer Chemistry, Japan (15.06.2008)
Published in Journal of Computer Chemistry, Japan (15.06.2008)
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