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Kato, Y., Muncan, J., Hirano, Y., Yamamoto, H., Tsenkova, R. and Yasui, M., "Title: Identification of Redox State Based on the Difference in Solvation Dynamics", Chemistry Open, e202400278(2025). (8 pages) DOI: 10.1002/open.202400278 Yasuda, I., Bülow, S., Tesei, G., Yamamoto, E., Yasuoka, K. and Lindorff-Larsen, K., "Coarse-Grained Model of Disordered RNA for Simulations of Biomolecular Condensates", Jouranl of Chemical Theory and Computation(2025). (14 pages) DOI: 10.1021/acs.jctc.4c01646 Doi, H., Nakano, T., Sakakura, K., Akisawa, K., Okuwaki, K., Hirano, Y., Yamamoto, E., Yasuoka, K., Ohshima, S., Katagiri, T. and Mochizuki, Y., "Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet Model", Journal of Computational Chemistry, 46, e70052(2025). (6 pages) DOI: 10.1002/jcc.70052 Akisawa, K., Sakuma, Y., Tsukamoto, A., Doi, H., Okuwaki, K., Hirano, Y., Yamamoto, E., Yasuoka, K. and Mochizuki, Y., "FMO-based interaction analysis on DEET/Icaridin - AgamOBP1 complex", Chemistry Letters, upaf030(2025). (6 pages) DOI: 10.1093/chemle/upaf030 Winarto, Yuliati, L., Purnami, Brumby, P. E., Yasuoka, K., "High selectivity of CO2 capture with single- and double-walled carbon nanotubes", Environmental Science: Nano, 12, 1375-1383(2024). (9 pages) DOI: 10.1039/D4EN00496E Ono Y., Yamamoto E. and Yasuoka K., "Water structures in tip-charged carbon nanotubes", The Journal of Chemical Physics, 161, 054702(2024). (13 pages) DOI: 10.1063/5.0218315 Yasuda, I., Endo, K., Arai, N. and Yasuoka, K., "In-layer inhomogeneity of molecular dynamics in quasi-liquid layers of ice", Communications Chemistry, 7, 117(2024). (11 pages) DOI: 10.1038/s42004-024-01197-0 Kowaguchi, A., Brumby, P. E. and Yasuoka, K., "Hysteresis Elimination for an Anisotropic Liquid-Crystal Model via Molecule Design and Replica-Exchange Optimization", Journal of Chemical Information and Modeling, 64, 4673-4686(2024). (14 pages) DOI: 10.1021/acs.jcim.4c00078 Ishiai, S., Endo, K., Brumby, P. E., Sum, A. K. and Yasuoka, K., "Novel approach for designing order parameters of clathrate hydrate structures by graph neural network", The Journal of Chemical Physics, 160, 064504(2024). (11 pages) DOI: 10.1063/5.0177815 Ishiai, S., Yasuda, I., Endo, K. and Yasuoka, K., "Graph-Neural-Network-Based Unsupervised Learning of the Temporal Similarity of Structural Features Observed in Molecular Dynamics Simulations", Journal of Chemical Theory and Computation, 20, 819-831(2024). (13 pages) DOI: 10.1021/acs.jctc.3c00995
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