The color tuning mechanism of the rhodopsin protein family has been in the focus of research for decades. However, the structural basis of the tuning mechanism in general and of the absorption shift between rhodopsins in particular remains under discussion. It is clear that a major determinant for spectral shifts between different rhodopsins are electrostatic interactions between the chromophor...

We studied electrostatic charging of ice films induced by the impact of 1−200-keV Ar+ ions and their subsequent discharging postirradiation. We derived the positive surface electrostatic potential from the kinetic energy of sputtered molecular ions and with a Kelvin probe. Measurements were performed as a function of film thickness, temperature, and ion energy. Charging requires that the projec...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-ric...

STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemic...

Imaging ellipsometry was combined with electrochemical methods for studying electrostatic interactions of protein and solid surfaces. The potential of zero charge for gold-coated silicon wafer/solution interfaces wad determined by AC impedance method. The potential of the gold-coated silicon wafer was controlled at the potential of zero charge, and the adsorption of fibrinogen on the potential-...

The entire T7 bacteriophage genome contains 39937 base pairs (Database NCBI RefSeq N1001604). Here, electrostatic potential distribution around double helical T7 DNA was calculated by Coulomb method using the computer program of Sorokin A.A. ([email protected]). Electrostatic profiles of 17 promoters recognized by T7 phage-specific RNA polymerase were analyzed. It was shown that electrostatic p...

Infection of CD4+ T cells by macrophage-tropic HIV-1 strains involves interaction of viral gp120 with the host cell chemokine receptor CCR5. The principle neutralizing determinant (PND) of the V3-loop of the HIV-1 gp120 was investigated for its interaction with CCR5 by computational modeling methods at atomic resolution and electrostatic calculations to complement experimental findings. The stu...

This paper presents the results and the limits of 1-D analytical modeling of electrostatic potential in the low-doped p type silicon body of the asymmetric n-channel DG SOI MOSFET, where the contribution to the asymmetry comes only from pand n-type doping of polysilicon used as the gate electrodes. Solving Poisson’s equation with boundary conditions based on the continuity of normal electrical ...