Related papers: Dielectric response in proteins: The proteotronics…
We discuss the current status of a computational approach which allows to evaluate the dielectric matrix, and hence electronic excitations like optical properties, including local field and excitonic effects. We introduce a recent numerical…
Gigahertz-to-terahertz spectroscopy of macromolecules in aqueous environments provides an important approach for identifying their global and transient molecular structures, as well as directly assessing hydrogen-bonding. We report…
Using a generalisation of an Onsager type approach, we are able to predict a dielectric permittivity profile of an inhomogeneous dipolar fluid in the presence of a dielectric interface. The reaction and cavity fields are calculated…
Protein-peptide interactions play essential roles in many cellular processes and their structural characterization is the major focus of current experimental and theoretical research. Two decades ago, it was proposed to employ the steered…
Photoactive proteins absorb light and undergo structural changes that enable them to perform essential biological functions. These proteins are critical for understanding light-induced biological processes, making them important in…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
We develop a theoretical framework to describe the dielectric response of live cells in suspensions when placed in low external electric fields. The treatment takes into account the presence of the cell's membrane and of the charge movement…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
A simple and surprisingly accurate description of spectral diffusion in deeply frozen globular proteins is constructed directly using the concept of ultrametricity of protein dynamics. Earlier the similar concept has been used for…
Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation and electrostatic energies and modulated by protein…
Terahertz time-domain spectroscopy and differential scanning calorimetry were used to study the role of the dynamics of biomolecules decoupled from solvent effects. Lyophilised sucrose exhibited steadily increasing absorption with…
The dielectric properties of thin films are of paramount important in a variety of technological applications, and of fundamental importance for solid state research. In spite of this, there is currently no theoretical understanding of the…
In a shotgun proteomics experiment, proteins are the most biologically meaningful output. The success of proteomics studies depends on the ability to accurately and efficiently identify proteins. Many methods have been proposed to…
Within the framework of the kinetic method, the process of interaction of a rarefied electron plasma with laser beat waves is investigated taking into account the initial spread in the velocities of plasma particles. Using the expression…
It is shown that a small subset of modes which are likely to be involved in protein functional motions of large amplitude can be determined by retaining the most robust normal modes obtained using different protein models. This result…
Mitochondria are complex organelles, and their proteomics analysis requires a combination of techniques. The emphasis in this chapter is made first on mitochondria preparation from cultured mammalian cells, then on the separation of the…
Despite decades of extensive research, the large-scale analysis of membrane proteins remains a difficult task. This is due to the fact that membrane proteins require a carefully balanced hydrophilic and lipophilic environment, which optimum…
Accuracy in complex dielectric permittivity calculations in binary dielectric mixtures in two-dimensions are reported by taking into account the shape of the inclusion phase. The dielectric permittivity of the mixtures were calculated using…
Within the modified model of proton ordering of one-dimensional ferroelectric having hydrogen bonds of PbHPO$_4$-type, their thermodynamic and dynamic characteristics are studied and calculated taking into account the linear (by crystal…