Theoretical biophysics, Molecular simulation
Elucidation of structural stability and functional mechanisms of proteins using molecular simulations
Main books and papers:
◆Analysis of molecular dynamics simulations of 10-residue peptide, chignolin, using statistical mechanics: Relaxation mode analysis and three-dimensional reference interaction site model theory, Y. Maruyama, H. Takano, and A. Mitsutake, Biophysics and Physicobiology, 16, 407-429 (2019).
◆Relaxation mode analysis of a peptide system: Comparison with principal component analysis A. Mitsutake, H. Iijima, and H. Takano, J. Chem. Phys. 135, 164102 (2011).
◆Generalized-ensemble algorithms for molecular simulations of biopolymers A. Mitsutake, Y. Sugita, and Y. Okamoto, Biopolymers (Peptide Science) 60, 96–123 (2001).