Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment von 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.

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Identification of amino acid residues in the Ah receptor involved in ligand binding von 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

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Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm von 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

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Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics von 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

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Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method von Koyama, Michihisa, Hayakawa, Jun, Onodera, Tasuku, Ito, Kosuke, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A, Miyamoto, Akira

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Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure von Hattori, Tatsuya, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

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A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms von 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

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Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study von 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

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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) i... von Shaikh, Abdul Rajjak, Ismael, Mohamed, Del Carpio, Carlos A., Tsuboi, Hideyuki, Koyama, Michihisa, Endou, Akira, Kubo, Momoji, Broclawik, Ewa, Miyamoto, Akira

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First-Principles Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-Based Membranes in Low Humidity Conditions von Koyama, Michihisa, Bada, Kazunori, Sasaki, Kenji, Tsuboi, Hideyuki, Endou, Akira, Kubo, Momoji, Del Carpio, Carlos A, Broclawik, Ewa, Miyamoto, Akira

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Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study von 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

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Development of porous structure simulator for multi-scale simulation of irregular porous catalysts von Koyama, Michihisa, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

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The effect of R249S carcinogenic and H168R–R249S suppressor mutations on p53–DNA interaction, a multi scale computational study von 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

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Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2 von 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

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Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach von ZHIGANG ZHU, DEKA, Ramesh C, KUBO, Momoji, MIYAMOTO, Akira, CHUTIA, Arunabhiram, SAHNOUN, Riadh, TSUBOI, Hideyuki, KOYAMA, Michihisa, HATAKEYAMA, Nozomu, ENDOU, Akira, TAKABA, Hiromitsu, DEL CARPIO, Carlos A

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Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions von 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

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A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach von 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

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Robotic Path Planning and Protein Complex Modeling Considering Low Frequency Intra-Molecular Loop and Domain Motions von Carpio, Carlos A. Del, Qiang, Pei, Ichiishi, Eiichiro, Tsuboi, Hideyuki, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Miyamoto, Akira

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Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces von 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

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A DFT study on the carbamates formation through the absorption of CO2 by AMP von Ismael, Mohamed, Sahnoun, Riadh, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Shimizu, Shinkichi, Del Carpio, Carlos A., Miyamoto, Akira

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