Model of population evolution with and without eugenics

We propose, and solve via Monte-Carlo simulation, a model describing evolution of population subject to harmful mutations. The habitat changes periodically. The evolution of two, initially identical, populations is compared. One without any external ingerence and the second in which we eliminate all individuals which are ill-fitted to the changed environment (eugenics). We show that although in the short run the individuals in the latter are better adapted and live longer, after some more changes of the environment, the populations with eugenics become extinct, while the others live on. Received 8 April 1999     

8-Methyl-7-substituted-1,6-naphthyridine-3-carboxylic acids as New 6-desfluoroquinolone antibacterials

1,6-Naphthyridine-8-methyl-7-substituted-3-carboxylic acids were synthesized as new 6-desfluoro-quinolone antibacterials in which the usual fluorine atom at C-6 position was replaced by an endocyclic nitrogen atom. Comparing the antibacterial activity of these 6-azaquinolones with our previous 6-amino and 6-hydrogen counterparts, they resulted always less active. However, the presence of methyl group at C-8 position ensure good Gram-positive antibacterial activity, with minimum inhibitory concentrations values on the same order of ciprofloxacin for piperidinyl derivative 3d and tetrahydroisoquinolinyl derivative 3c.     

Superconductivity well above room temperature in compressed MgH<Subscript>6</Subscript>

It has been suggested that hydrogen-rich systems at high pressure may exhibit notably high super-conducting transition temperatures. One of the more interesting theoretical predictions was that hydrogen sulfide can be metallized and the high-temperature superconducting state can be induced. A record critical temperature (203 K) was later confirmed for H3S in an experiment. In this paper, we investigated, within the framework of the Eliashberg formalism, the properties of compressed MgH6, which is expected to be a very good candidate for room-temperature superconductivity. This applies particularly to the pressure range from 300 to 400 GPa, where the transition temperature is close to 400 K. Moreover, the estimated thermodynamic properties and the resulting dimensionless ratios exceed the predictions of the Bardeen–Cooper–Schrieffer theory. This behavior is attributed to the strong electron–phonon coupling and retardation effects existing in hydrogen-dominated materials under high pressure.     

Superconductivity in amorphous thin films of tin–copper

The properties of the superconducting state in the amorphous Sn_1?xCu_x thin films were characterized. The concentration of copper changes in the range from 0.08 to 0.41. The calculations were conducted in the framework of the strong-coupling formalism, wherein the Eliashberg functions determined in the tunnel experiment were used. The value of the Coulomb pseudopotential equal to 0.1 was adopted. It will be shown that the critical temperature (T_C) decreases from 7 to 3.9 K. The ratio, R_Δ = 2Δ(0)/k_BT_C, differs from the BCS value: R_Δ ∈ <4.4, 3.95>, where Δ(0) represents the order parameter. Similarly behave the ratios: R_C = ΔC(T_C)/C^N(T_C) ∈ <2.2, 1.75> and R_H = T_CC^N(T_C)/H²_C(0) ∈ <0.141, 0.154>. The parameter ΔC(T_C) is the specific heat jump, C^N(T_C) denotes the specific heat of the normal state and H_C(0) is the thermodynamic critical field.     

Binding conformation of 2-oxoamide inhibitors to group IVA cytosolic phospholipase A2 determined by molecular docking combined with molecular dynamics

The group IVA cytosolic phospholipase A(2) (GIVA cPLA(2)) plays a central role in inflammation. Long chain 2-oxoamides constitute a class of potent GIVA cPLA(2) inhibitors that exhibit potent in vivo anti-inflammatory and analgesic activity. We have now gained insight into the binding of 2-oxoamide inhibitors in the GIVA cPLA(2) active site through a combination of molecular docking calculations and molecular dynamics simulations. Recently, the location of the 2-oxoamide inhibitor AX007 within the active site of the GIVA cPLA(2) was determined using a combination of deuterium exchange mass spectrometry followed by molecular dynamics simulations. After the optimization of the AX007-GIVA cPLA(2) complex using the docking algorithm Surflex-Dock, a series of additional 2-oxoamide inhibitors have been docked in the enzyme active site. The calculated binding affinity presents a good statistical correlation with the experimental inhibitory activity (r(2) = 0.76, N = 11). A molecular dynamics simulation of the docking complex of the most active compound has revealed persistent interactions of the inhibitor with the enzyme active site and proves the stability of the docking complex and the validity of the binding suggested by the docking calculations. The combination of molecular docking calculations and molecular dynamics simulations is useful in defining the binding of small-molecule inhibitors and provides a valuable tool for the design of new compounds with improved inhibitory activity against GIVA cPLA(2).     

On a Unique Ergodicity of Some Markov Processes

It is proved that the sufficient condition for the uniqueness of an invariant measure for Markov processes with the strong asymptotic Feller property formulated by Hairer and Mattingly (Ann Math 164(3):993–1032, 2006) entails the existence of at most one invariant measure for e-processes as well. Some application to time-homogeneous Markov processes associated with a nonlinear heat equation driven by an impulsive noise is also given.