6 citations · 12 across the 6 of their papers we have counts for
3 papers · 1 filter
Flexible framework of computing binding free energy using the energy representation theory of solution
Kazuya Okita, Yusei Maruyama, Kento Kasahara +1
Host-guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-ene…
A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
Yuya Matsubara, Ryo Okabe, Ren Masayama +4
We propose a theoretical approach to estimate the permeability coefficient of substrates (permeants) for crossing membranes from donor (D) phase to acceptor (A) phase by means of m…
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…