7 citations · 30 across the 12 of their papers we have counts for
3 papers · 1 filter
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…
Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates
Toshifumi Mori, Kei-ichi Okazaki, Kang Kim +1
In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a…
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…