Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism.

Synthetic cannabinoid receptor agonists (SCRAs) have become a wide group of new psychoactive substances since the 2010s. For the last few years, the X-ray structures of the complexes of cannabinoid receptor I (CB) with SCRAs as well as the complexes of CB with its antagonist have been published. Based on those data, SCRA-CB interactions are analyzed in detail, using molecular modeling and molecular dynamics simulations.

Quantum Mechanical Study of Oxygen Ligands Protonation for the Stable States of the Laccase Active Site.

Laccases are enzymes catalyzing the oxidation of a wide range of organic and inorganic substrates accompanied by molecular oxygen reduction to water. Recently, oxygen reduction by laccases has been studied by single-crystal serial X-ray crystallography with increasing absorption doses at subatomic resolution. There were two determined structures corresponding to the reduced and oxidized stable states of the laccase active site.

The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism.

Laccases are enzymes that catalyze the oxidation of a wide range of organic and inorganic substrates accompanied by the reduction of molecular oxygen to water. Here, a subatomic resolution X-ray crystallographic study of the mechanism of inhibition of the laccase from the basidiomycete fungus Steccherinum murashkinskyi by chloride and fluoride ions is presented. Three series of X-ray diffraction data sets were collected with increasing doses of absorbed X-ray radiation from a native S.

Poisson-Boltzmann model of electrolytes containing uniformly charged spherical nanoparticles.

Like-charged macromolecules typically repel each other in aqueous solutions that contain small mobile ions. The interaction tends to turn attractive if mobile ions with spatially extended charge distributions are added. Such systems can be modeled within the mean-field Poisson-Boltzmann formalism by explicitly accounting for charge-charge correlations within the spatially extended ions.

Water sorption and glass transition of pig gastric mucin studied by QCM-D.

Hydration of films of pig gastric mucin was studied using a quartz crystal microbalance with dissipation monitoring (QCM-D) equipped with a humidity module. As a prerequisite, the water adsorption isotherm of a clean silica surface was determined. Atomic force microscopy was used to characterize the changes occurring on the silica surface after repeated sorption/desorption and cleaning cycles.

Mediating role of multivalent cations in DNA electrostatics: an epsilon-modified Poisson-Boltzmann study of B-DNA-B-DNA interactions in mixture of NaCl and MgCl2 solutions.

Potentials of mean force acting between two ions in SPC/E water have been determined via molecular dynamics simulations using the spherical cavity approach ( J. Phys. Chem.

Substrate specificity of thymidine phosphorylase of E. coli: role of hydroxyl groups.

Substrate specificity of E. coli thymidine phosphorylase to pyrimidine nucleoside modified at 5'-, 3'-, and 2'-positions of sugar moiety has been studied. Equilibrium (K(eq)) and kinetics constants of phosphorolysis reaction of nucleosides were measured.

Electrostatics of B-DNA in NaCl and CaCl2 solutions: ion size, interionic correlation, and solvent dielectric saturation effects.

The epsilon-modified Poisson-Boltzmann (-MPB) equations ( J. Phys. Chem.

Dielectric saturation of the ion hydration shell and interaction between two double helices of DNA in mono- and multivalent electrolyte solutions: foundations of the epsilon-modified Poisson-Boltzmann theory.

Potentials of mean force between single Na+, Ca2+, and Mg2+ cations and a highly charged spherical macroion in SPC/E water have been determined using molecular dynamics simulations. Results are compared to the electrostatic energy calculations for the primitive polarization model (PPM) of hydrated cations describing the ion hydration shell as a dielectric sphere of low permittivity (Gavryushov, S.; Linse, P.

Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions.

In the first paper (J. Phys. Chem.

Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and prediction of mean ion activity coefficients.

The potential of mean force (PMF) acting between two simple ions surrounded by SPC/E water have been determined by molecular dynamics (MD) simulations using a spherical cavity approach. Such effective ion-ion potentials were obtained for Me-Me, Me-Cl-, and Cl(-)-Cl- pairs, where Me is a Li+, Na+, K+, Mg2+, Ca2+, Sr2+, and Ba2+ cation. The ionic sizes estimated from the effective potentials are not pairwise additive, a feature in the frequently used primitive model for electrolytes.