Parametric identification of the mathematical model of the micro-arc oxidation process.

The article is aimed at solving the problem of parametric identification of non-linear object models using the example of a mathematical model of the micro-arc oxidation process. An algorithm for parametric identification, based on an experiment in the micro-arc oxidation process, the results of which form a training and control sample is proposed; sequential training of neural networks and calculation of the parameters estimates of the nonlinear model according to experimental data are performed. Experimental testing of the proposed method of neural network parametric identification on the example of the micro-arc oxidation process confirmed that the standard deviation of current and voltage from the nominal values does not exceed ±4%.

A transferable coarse-grained model for hydrogen-bonding liquids.

We present here a recent development of a generalized coarse-grained model for use in molecular simulations. In this model, interactions between coarse-grained particles consist of both van der Waals and explicit electrostatic components. As a result, the coarse-grained model offers the transferability that is lacked by most current effective-potential based approaches.

Calculation of protein-ligand binding free energy by using a polarizable potential.

The binding of charged ligands benzamidine and diazamidine to trypsin was investigated by using a polarizable potential energy function and explicit-water molecular dynamics simulations. The binding free energies were computed from the difference between the free energies of decoupling the ligand from water and protein environments. Both the absolute and the relative free energies from the perturbation simulations agree with experimental measurements to within 0.

Substrate specificity of human kallikreins 1 and 6 determined by phage display.

The human tissue kallikrein (KLK) family contains 15 secreted serine proteases that are expressed in a wide range of tissues and have been implicated in different physiological functions and disease states. Of these, KLK1 has been shown to be involved in the regulation of multiple physiological processes such as blood pressure, smooth muscle contraction, and vascular cell growth. KLK6 is overexpressed in breast and ovarian cancer tissues and has been shown to cleave peptide derived from human myelin protein and Abeta amyloid peptide in vitro.

Generalized coarse-grained model based on point multipole and Gay-Berne potentials.

This paper presents a general coarse-grained molecular mechanics model based on electric point multipole expansion and Gay-Berne [J. Chem. Phys.

Inactivation of the phenylpyruvate tautomerase activity of macrophage migration inhibitory factor by 2-oxo-4-phenyl-3-butynoate.

Macrophage migration inhibitory factor (MIF) is an important immunoregulatory protein that has been implicated in several inflammatory diseases. MIF also has a phenylpyruvate tautomerase (PPT) activity, the role of which remains elusive in these biological activities. The acetylene compound, 2-oxo-4-phenyl-3-butynoate (2-OPB), has been synthesized and tested as a potential irreversible inhibitor of its enzymatic activity.