Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: The insights into the shape complementarity and host-guest interaction. - Yusuke Ootani; Yoshinobu Akinaga; Takahito Nakajima (J. Comput. Chem., 2015)

Fragmentation at sp2 carbon atoms in fragment molecular orbital method. - Yoshinobu Akinaga; Koichiro Kato; Tatsuya Nakano; Kaori Fukuzawa; Yuji Mochizuki (J. Comput. Chem., 2020)

Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy. - Kenichiro Takaba; Chiduru Watanabe; Atsushi Tokuhisa; Yoshinobu Akinaga; Biao Ma; Ryo Kanada; Mitsugu Araki; Yasushi Okuno; Yusuke Kawashima; Hirotomo Moriwaki; Norihito Kawashita; Teruki Honma; et al. (J. Comput. Chem., 2022)

Single-Image Super-Resolution Improvement of X-ray Single-Particle Diffraction Images Using a Convolutional Neural Network. - Atsushi Tokuhisa; Yoshinobu Akinaga; Kei Terayama; Yuji Okamoto; Yasushi Okuno (J. Chem. Inf. Model., 2022)

Enhancement of energy decomposition analysis in fragment molecular orbital calculations. - Sota Matsuoka; Kota Sakakura; Yoshinobu Akinaga; Kazuki Akisawa; Koji Okuwaki; Hideo Doi; Yuji Mochizuki (J. Comput. Chem., 2024)