7 citations · 30 across the 12 of their papers we have counts for
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Machine learning evaluation of structural descriptors for supercooled water
Kohei Yoshikawa, Kokoro Shikata, Kang Kim +1
The anomalous behavior of liquid water is widely associated with a liquid-liquid phase transition between high- and low-density states in the supercooled regime. At the microscopic…
Classification of interfacial water governed by water-polymer interactions in hydrated polymers: A molecular dynamics simulation study of ethylene-based and acrylate polymers
Atsuki Hashimoto, Kokoro Shikata, Kang Kim +1
We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: PVA, PHEA, PHEMA, PBA, PMEMA, PEG, and PMEA. The anal…
Elucidation of the Correlation between Molecular Conformation and Shear Viscosity of Polymer Melts under Steady-State Shear Flow
Yuhi Sakamaki, Shota Goto, Kang Kim +1
The rheological behavior of polymer melts is strongly influenced by parameters such as chain length, chain stiffness, and architecture. In particular, shear thinning, characterized…
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration
Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe +3
Water contained within biological membranes plays a critical role in maintaining the separation between intracellular and extracellular environments and facilitating biochemical pr…
Graph neural network-based structural classification of glass-forming liquids and its interpretation via self-attention mechanism
Kohei Yoshikawa, Kentaro Yano, Shota Goto +2
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structure…
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,…
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…