Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. - Hiroaki Nishizawa; Yoshifumi Nishimura; Masato Kobayashi; Stephan Irle; Hiromi Nakai (J. Comput. Chem., 2016)

Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method. - Hiroaki Nishizawa; Hisashi Okumura (J. Comput. Chem., 2016)

Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins. - Ryuhei Harada; Ryunosuke Yoshino; Hiroaki Nishizawa; Yasuteru Shigeta (J. Comput. Chem., 2019)