47 citations · 95 across the 4 of their papers we have counts for
8 papers
Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)
Takuma Kikutsuji, Yusuke Mori, Kei-ichi Okazaki +3
A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems. Recently, abunda…
Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts
Shota Goto, Kang Kim, Nobuyuki Matubayasi
The dynamics of ring polymer melts are studied via molecular dynamics simulations of the Kremer-Grest bead-spring model. Rouse mode analysis is performed in comparison with linear…
Understanding the scaling of boson peak through insensitivity of elastic heterogeneity to bending rigidity in polymer glasses
Naoya Tomoshige, Shota Goto, Hideyuki Mizuno +3
Amorphous materials exhibit peculiar mechanical and vibrational properties, including non-affine elastic responses and excess vibrational states, i.e., the so-called boson peak. Fo…
Learning reaction coordinates via cross-entropy minimization: Application to alanine dipeptide
Yusuke Mori, Kei-ichi Okazaki, Toshifumi Mori +2
We propose a cross-entropy minimization method for finding the reaction coordinate from a large number of collective variables in complex molecular systems. This method is an exten…
Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending
Naoya Tomoshige, Hideyuki Mizuno, Tatsuya Mori +2
The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mec…
Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement
Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi
The slow dynamics of glass-forming liquids is generally ascribed to the cage-jump motion. In the cage-jump picture, a molecule remains in a cage formed by neighboring molecules, an…