Energy-representation theory of solutions: Its formulation and application to soft, molecular aggregates
N Matubayasi - Bulletin of the Chemical Society of Japan, 2019 - academic.oup.com
The energy-representation theory of solutions is developed to address the dissolution of a
molecule in homogeneous fluid as well as the partitioning into such nanoscale structures as …
molecule in homogeneous fluid as well as the partitioning into such nanoscale structures as …
Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
The roles of cations and anions are different in the perturbation on solvation, and thus, the
analyses of the separated contributions from cations and anions are useful to establish …
analyses of the separated contributions from cations and anions are useful to establish …
Total free energy analysis of fully hydrated proteins
The total free energy of a hydrated biomolecule and its corresponding decomposition of
energy and entropy provides detailed information about regions of thermodynamic stability …
energy and entropy provides detailed information about regions of thermodynamic stability …
Thermodynamic decomposition of solvation free energies with particle mesh Ewald and long-range Lennard-Jones interactions in Grid Inhomogeneous Solvation …
Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties
on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic …
on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic …
Short solvent model for ion correlations and hydrophobic association
Coulomb interactions play a major role in determining the thermodynamics, structure, and
dynamics of condensed-phase systems, but often present significant challenges. Computer …
dynamics of condensed-phase systems, but often present significant challenges. Computer …
Noncovalent sulfoxide–nitrile coupling involving four-center heteroleptic dipole–dipole interactions between the sulfinyl and nitrile groups
The 4-X-5-nitro substituted phthalodinitriles (X= Br 1, I 2) were crystallized from Me2SO
solutions affording crystalline adducts (1–2)· Me2SO, which were characterized by X-ray …
solutions affording crystalline adducts (1–2)· Me2SO, which were characterized by X-ray …
Free Energy Density of a Fluid and Its Role in Solvation and Binding
The concept that a fluid has a position-dependent free energy density appears in the
literature but has not been fully developed or accepted. We set this concept on an …
literature but has not been fully developed or accepted. We set this concept on an …
Anion–cation contrast of small molecule solvation in salt solutions
The contributions from anions and cations from salt are inseparable in their perturbation of
molecular systems by experimental and computational methods, rendering it difficult to …
molecular systems by experimental and computational methods, rendering it difficult to …
Role of displacing confined solvent in the conformational equilibrium of β-cyclodextrin
This study investigates the role of hydration and its relationship to the conformational
equilibrium of the host molecule β-cyclodextrin. Molecular dynamics simulations indicate …
equilibrium of the host molecule β-cyclodextrin. Molecular dynamics simulations indicate …
Solvation thermodynamics from the perspective of endpoints DFT
Solvation thermodynamics is concerned with the evaluation and physical interpretation of
solvation free energies. Endpoints DFT provides a framework for computing solvation free …
solvation free energies. Endpoints DFT provides a framework for computing solvation free …