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Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

The Journal of Chemical Physics, 2013
We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko ...
Omelyan, Igor, Kovalenko, Andriy
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A molecular theory of solvation dynamics

The Journal of Chemical Physics, 1994
The dynamic solvation time correlation function 𝒵(t) is, within linear response, formulated in terms of the intermolecular solute–solvent interactions, without recourse to the intrinsically macroscopic concept of a cavity carved out of a dielectric medium.
Fernando O. Raineri, Haluk Resat, Baw-Ching Perng, Fumio Hirata, Harold L. Friedman   +4 more
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A closure relation to molecular theory of solvation for macromolecules

Journal of Physics: Condensed Matter, 2016
Abstract We propose a closure to the integral equations of molecular theory of solvation, particularly suitable for polar and charged macromolecules in electrolyte solution. This includes such systems as oligomeric polyelectrolytes at a finite concentration in aqueous and various non-aqueous solutions, as well as drug-like compounds ...
Alexander E, Kobryn, Sergey, Gusarov, Andriy, Kovalenko   +2 more
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Applications of a molecular theory of solvation dynamics

Journal of Physics: Condensed Matter, 1994
We describe a recent dielectric theory of solvation dynamics in which the solute and solvent molecules are represented as interaction site models (ISMs), while measurable properties are expressed as averages over the fluctuating local solvent polarization charge density. No mention is made of cavities in a dielectric.
H L Friedman, Baw-Ching Perng, H Resat, F O Rainer   +3 more
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Molecular theory of solvation and solvation dynamics of a classical ion in a dipolar liquid

The Journal of Physical Chemistry, 1989
A microscopic theory of equilibrium solvation and solvation dynamics of a classical, polar, solute molecule in dipolar solvent is presented. Density functional theory is used to explicitly calculate the polarization structure around a solvated ion. The calculated solvent polarization structure is different from the continuum model prediction in several
Amalendu, Chandra, Biman, Bagchi
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Molecular theory of ultrafast solvation in liquid acetonitrile

The Journal of Chemical Physics, 1993
A microscopic calculation of solvation dynamics of an immobile solute ion in liquid acetonitrile is presented. The dynamical information necessary for this calculation is obtained from the Kerr and dielectric relaxation of the neat liquid. The calculated solvation time correlation function is in excellent agreement with both the experimental and the ...
Roy, Srabani, Komath, Snehasudha, Bagchi, Biman   +2 more
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Molecular theory of solvation and dielectric response in polar fluids

The Journal of Chemical Physics, 1987
The response of a polar fluid to an electric field of arbitrary spatial and temporal characteristics is considered. Microscopic expressions are derived for the transverse and longitudinal dielectric functions εT (k,ω) and εL (k,ω). The notions of ‘‘transverse relaxation time’’ and ‘‘longitudinal relaxation time’’ are discussed and clarified. We propose
Roger F. Loring, Shaul Mukamel
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Molecular theory of solvated ion dynamics

The Journal of Chemical Physics, 1978
We present a simple molecular approach for understanding the dynamics of a single ion in a polar solvent. The approach is based on a heuristic development starting from a resolution of the force–force correlation function of a Brownian ion, into parts depending on the attractive ion–solvent interaction and a repulsive, hard core ion–solvent interaction.
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A Molecular Theory of Solvation Force Oscillations in Nonpolar Liquids

Journal of Colloid and Interface Science, 1998
A molecular theory based on the nonlocal density functional theory is used to calculate the solvation-force oscillations in nonpolar liquids observed with an atomic-force microscope (AFM) and a surface-force apparatus (SFA) operated within liquid. The fluid-fluid as well as wall-fluid interactions are represented by a Lennard-Jones type potential ...
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Chapter 9. 3D-RISM-KH Molecular Solvation Theory

2021
The 3D-RISM-KH molecular solvation theory originates from first principles statistical mechanics calculations on a hard sphere model for molecular fluids. Since the inception of this theory, it has progressed into the extremely complex domains of (bio)chemical and materials sciences.
Dipankar Roy, Andriy Kovalenko
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