Related papers: Dipolar response of hydrated proteins
Water is the most common substance on Earth.The discovery of heavy water and its further study have shown that the change of hydrogen for deuterium leads to the significant differences in their properties.The triple point temperature of…
Rotational friction on proteins and macromolecules is known to derive contributions from at least two distinct sources -- hydrodynamic (due to viscosity) and dielectric friction (due to polar interactions). In the existing theoretical…
The thesis examines in detail the folding and unfolding processes of a number of proteins including hbSBD, DDLNF4, single and multi Ubiquitin. Using simplified coarse-grained off-lattice Go model and CD experiments we have shown the…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
We solve exactly the dielectric response of a non-insulating sphere of radius $a$ suspended in symmetric, univalent electrolyte solution, with ideally-polarizable interface but without significant $\zeta$-potential. We then use this…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD)…
The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more…
We incorporate hydrodynamic interactions in a structure-based model of ubiquitin and demonstrate that the hydrodynamic coupling may reduce the peak force when stretching the protein at constant speed, especially at larger speeds.…
We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response…
A mechanism for relationship of solvent viscosity with reaction rate constant at enzyme action is suggested. It is based on fluctuations of electric field in enzyme active site produced by thermally equilibrium rocking (cranckshaft motion)…
The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in $P^4$…
Protein-surface interactions are ubiquitous in biological processes and bioengineering, yet are not fully understood. In biosensors, a key factor determining the sensitivity and thus the performance of the device is the orientation of the…
Water plays a fundamental role in protein stability. However, the effect of the properties of water on the behaviour of proteins is only partially understood. Several theories have been proposed to give insight into the mechanisms of cold…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
We report the statistics of electric field fluctuations produced by SPC/E water inside a Kihara solute given as a hard-sphere core with a Lennard-Jones layer at its surface. The statistics of electric field fluctuations, obtained from…
We present a self-consistent kinetic theory for the electronic response of a plasma-facing dielectric solid. Based on the Poisson equation and two sets of spatially separated Boltzmann equations, one for electrons and ions in the plasma and…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…
We have studied the effective response of composites of spherical particles with a dielectric profile which varies along the radius of the particles. We developed a differential effective dipole theory to compute the dipole moment of…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…