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Article
All-atom molecular simulation study of cellulose acetate: amorphous structure and the dissolution of small molecule
All-atom analysis was conducted for cellulose acetate (CA) using molecular dynamics simulation. The intermolecular interactions were elucidated at the amorphous state with degrees of acetyl substitution (DS) o...
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Article
Open AccessBoson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending
The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mechanical properties of polymer...
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All-Atom Analysis of Free Energy of Protein Solvation Through Molecular Simulation and Solution Theory
Solvation affects the protein structure strongly, and its effect is quantified by the solvation free energy in statistical thermodynamics. In the present chapter, a fast and accurate method of computation is i...
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Chapter
Novel Intermolecular Surface Force Unveils the Driving Force of the Actomyosin System
In this chapter, we discuss the role of water in actomyosin-force generation. We have been investigating the hydration properties of ions, organic molecules, and proteins. These studies revealed that actin fil...
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Spatial Distribution of Ionic Hydration Energy and Hyper-Mobile Water
In this chapter, we provide the following two topics.
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We carry out DRS measurements for divalent metal chloride and trivalent metal chl...
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Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions
In this contributed article we review our method, referred to as QM/MM-ER, which combines the hybrid QM/MM simulation with the theory of energy representation. Our recent developments and applications related ...
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Article
Effect of Rotational Couplings on Vibrational Spectrum Line Shape of the Bending Mode in Low-Density Supercritical Water: Density and Hydrogen Isotopes Dependencies
The effect of rotations on the line shape of the bending vibrational spectrum for supercritical water was analyzed using classical molecular dynamics simulation for the flexible point-charge SPC/Fw model. The ...
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A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/M...
