7 citations · 30 across the 12 of their papers we have counts for
5 papers · 1 filter
Persistent Homology Reveals the Role of Stiffness in Forming Topological Glasses in Dense Solutions of Ring Polymers
Shota Goto, Takenobu Nakamura, Davide Michieletto +2
Ring polymers are characterized by topology-specific entanglements called threadings. In the limit of large rings, it is conjectured that a "topological glass" should emerge due to…
Atomistic analysis of nematic phase transition in 4-cyano-4--alkyl biphenyl liquid crystals: Sampling for the first-order phase transition and the free-energy decomposition
Shunsuke Ogita, Yoshiki Ishii, Go Watanabe +3
Molecular dynamics (MD) simulations were conducted using the generalized replica exchange method (gREM) on the 4-cyano-4--alkylbiphenyl (CB) system with , 6,…
Investigating the hyperparameter space of deep neural network models for reaction coordinates
Kyohei Kawashima, Takumi Sato, Kei-ichi Okazaki +3
Identifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have becom…
Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe +3
Cholesterol (Chol) plays a crucial role in shaping the intricate physicochemical attributes of biomembranes, exerting considerable influence on water molecules proximal to the memb…
Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach
Kazushi Okada, Takuma Kikutsuji, Kei-ichi Okazaki +3
The present work shows that the free energy landscape associated with alanine dipeptide isomerization can be effectively represented by specific interatomic distances without expli…