We have attempted to use machine learning to streamline the calculation of non-empirical
parameters for use in dissipative particle dynamics simulations. We replaced the calculation …

The mesoscopic structures of polymer electrolyte membrane (PEM) affect the performances
of fuel cells. Nafion® with the Teflon® backbone has been the most widely used of all PEMs …

Peptoids are biomimetic materials in which the substituent groups are located on the
nitrogen atom of the peptide bond, facilitating the formation of nanosheet structures as …

In the analyses of miscibility behaviors of macromolecules and polymers, dissipative particle
dynamics (DPD) simulations are generally performed. In these simulations, the so-called χ …

We have been developing the ABINIT-MP program system as an original code for the
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …

We have developed a reverse mapping system to convert mesoscale structures generated
by dissipative particle dynamics (DPD) simulations into nanoscale structures. This system is …

Lipid domains play a critical role in signal transduction and transport across cell
membranes. The formation of domains in" HLC" ternary lipid bilayers composed of high …

This study explores the stabilization mechanisms of concentrated emulsions with tunable
morphology using amphiphilic polymer-grafted nanoparticles (PGNPs). We employ coarse …

Fragment molecular orbital (FMO) methods (Fedorov and Kitaura The fragment molecular
orbtial method: practical applications to large molecular systems, CRC Press, Boca Raton …

J-OCTA is the integrated simulation system for soft materials, which includes various kinds of
modeling tools and simulation engines to perform multiscale simulation. Recently some new …