@article{oai:repo.qst.go.jp:00047998,
 author = {櫻庭, 俊 and 河野, 秀俊 and 河野 秀俊},
 issue = {7},
 journal = {J. Phys. Chem.},
 month = {Aug},
 note = {Comparing two trajectories from molecular simulations conducted under　different conditions is not a trivial task. In this study, we apply a method called LDA-ITER to compare two molecular simulation results by finding the appropriate projection vectors. Because LDA-ITER attempts to determine a projection such that the projections of the two trajectories do not overlap, the comparison does not suffer from a strong anisotropy, which is an issue in protein dynamics. LDA-ITER is applied to two test cases: the T4 lysozyme protein simulation with or without a point mutation and the allosteric protein PDZ2 domain of hPTP1E with or without a ligand. The projection determined by the method agrees with the experimental data and previous simulations. The proposed procedure, which complements existing methods, is a versatile analytical method that is specialized to find the difference between two trajectories.},
 pages = {074116-1--074116-16},
 title = {Spotting the difference in molecular dynamics simulations of biomolecules},
 volume = {145},
 year = {2016}
}