Crystallization of Arthrobacter sp. strain 1C N-(1-D-carboxyethyl)-L-norvaline dehydrogenase and its complex with NAD+

The novel NAD+-linked opine dehydrogenase from a soil isolate Arthrobacter sp. strain 1C belongs to an enzyme superfamily whose members exhibit quite diverse substrate specificites. Crystals of this opine dehydrogenase, obtained in the presence or absence of co-factor and substrates, have been shown to diffract to beyond 1.8 ? resolution. X-ray precession photographs have established that the crystals belong to space group P21212, with cell parameters a = 104.9, b = 80.0, c = 45.5 ? and a single subunit in the asymmetric unit. The elucidation of the three-dimensional structure of this enzyme will provide a structural framework for this novel class of dehydrogenases to enable a comparison to be made with other enzyme families and also as the basis for mutagenesis experiments directed towards the production of natural and synthetic opine-type compounds containing two chiral centres.     

Nonequilibrium evolution thermodynamics of vacancies

An alternative approach, nonequilibrium evolution thermodynamics, is compared with the classical Landau approach. A statistical justification of the approach is done with the help of a probability distribution function on an example of a solid with vacancies. Two kinds of kinetic equations are derived in terms of the internal energy and the modified free energy.     

Physics of megaplastic (Severe) deformation in solids

The main regularities of structural and phase transformations occurring in solids have been analyzed experimentally and theoretically within the framework of the concept of manifestation of additional channels providing the dissipation of an elastic energy introduced into a solid under megaplastic deformation. It has been demonstrated that an active participation of low-temperature dynamical recrystallization processes, phase transitions of the type crystal ai amorphous state, and thermal effects under the conditions of an insufficient efficiency of the dislocation and disclination relaxation modes can consistently explain almost all the experimental results obtained for very severe plastic deformations.     

Quasiuniform in-plane magnetization state of thin cylindrical dots in a square array and related anisotropy

The energy (magnetostatic, exchange, and Zeeman terms) of a square array of cylindrical submicron dots made of soft ferromagnetic material is calculated analytically and minimized, taking into account the quasiuniformity of dot magnetization. The dependence of the equilibrium energy of the array on the direction of the externally applied magnetic field in the array plane is recovered, exhibiting the fourfold anisotropy. The anisotropy constant is calculated. Its values for different array geometries are in excellent agreement with the recent independent experiments. A new eightfold anisotropy effect is predicted. The theory involves no adjustable parameters.     

Intercalation of Toluidines into α-Zirconium Hydrogenphosphate

Intercalates of o-, m-, and p-toluidine into α-Zr(HPO₄)₂ · H₂O were prepared and characterized by powder X-ray diffraction, thermogravimetric analysis and infrared spectroscopy. As follows from IR, toludine molecules are protonated in the interlayer space. Toluidine molecules are arranged in a bimolecular way in the intercalates containing more than 1.5 toluidine molecules per Zr atom. On the other hand, a monolayer of the toluidine molecules is supposed in the intercalates with less than one toluidine molecule per Zr atom.     

Phenomenological theory for the melting of a thin lubricant film between two atomically smooth solid surfaces

A thermodynamic model is developed for the melting of an ultrathin lubricant film squeezed between two atomically smooth solid surfaces. To describe the state of lubricant, an excess volume parameter is introduced; it appears due to the chaos in the structure of a solid body induced by melting. This parameter increases with the total internal energy upon melting. Thermodynamic melting and shear melting are described. The dependences of the friction force on the lubricant temperature and the shear rate of friction surfaces are analyzed. The calculated results are compared to the experimental data.     

The free energy of a reaction coordinate at multiple constraints: a concise formulation

The free energy as a function of the reaction coordinate (rc) is the key quantity for the computation of equilibrium and kinetic quantities. When it is considered as the potential of mean force, the problem is the calculation of the mean force for given values of the rc. We reinvestigate the PMCF (potential of mean constraint force) method which applies a constraint to the rc to compute the mean force as the mean negative constraint force and a metric tensor correction. The latter allows for the constraint imposed to the rc and possible artefacts due to multiple constraints of other variables which for practical reasons are often used in numerical simulations. Two main results are obtained that are of theoretical and practical interest. First, the correction term is given a very concise and simple shape which facilitates its interpretation and evaluation. Secondly, a theorem describes various rcs and possible combinations with constraints that can be used without introducing any correction to the constraint force. The results facilitate the computation of free energy by molecular dynamics simulations.