A very large diversity space of synthetically accessible compounds for use with drug design programs

We have constructed a very large virtual diversity space containing more than 10¹³ chemical compounds. The diversity space is built from about 400 combinatorial libraries, which have been expanded by choosing sizeable collections of suitable R-groups that can be attached to each link point of their scaffolds. These R-group collections have been created by selecting reagents that have drug-like properties from catalogs of available chemicals. As members of known combinatorial libraries, the compounds in the diversity space are in general synthetically accessible and useful as potential drug leads. Hence, the diversity space can be used as a vast source of compounds by a de novo drug design program. For example, we have used such a program to generate inhibitors of HIV integrase enzyme that exhibited activity in the micromolar range.     

Power Spectrum in Krein Space Quantization

The power spectrum of scalar field and space-time metric perturbations produced in the process of inflation of universe, have been presented in this paper by an alternative approach to field quantization namely, Krein space quantization (Gazeau et al. in Class. Quantum Gravity 17:1415, 2000; Takook in Int. J. Mod. Phys. E 11:509, 2002; Rouhani and Takook in ). Auxiliary negative norm states, the modes of which do not interact with the physical world, have been utilized in this method. Presence of negative norm states play the role of an automatic renormalization device for the theory.     

The effect of hydrogenation/dehydrogenation cycles on palladium physical properties

A series of hydrogenation/dehydrogenation cycles have been performed on palladium wire samples, stressed by a constant mechanical tension, in order to investigate the changes in electrical and mechanical properties. A large increase of palladium electrical resistivity has been reported due to the combined effects of the production of defects linked to hydrogen insertion into the host lattice and the stress applied to the sample. An increase of the palladium sample strain due to hydrogenation/dehydrogenation cycles in α→β→α phase transitions is observed compared to the sample subjected to mechanical tension only. The loss of initial metallurgical properties of the sample occurs already after the first hydrogen cycle, i.e. a displacement from the initial metallic behavior (increase of the resistivity and decrease of thermal coefficient of resistivity) to a worse one occurs already after the first hydrogen cycle. A linear correlation between palladium resistivity and strain, according to Matthiessen's rule, has been found.     

The Tunneling Radiation Characteristics of Kerr-Newman de Sitter Black Hole

The strictly thermal spectrum in dragging coordinate system and the tunneling radiation characteristics of stationary axisymmetry Kerr-Newman de Sitter black hole is studied. The result shows that the tunneling rates at the event and cosmological horizon are related to the change of Bekenstein-Hawking entropy and that the factual radiation spectrum is not strictly pure thermal. Thus an exact correction to the Hawking thermal spectrum is present.     

Superconductivity in heavy fermion systems

The heavy fermion state in the f-electron systems is due to competition between the RKKY interaction and the Kondo effect. The typical compound is CeCu₆. To understand the electronic state, we studied the Fermi surface properties via the de Haas–van Alphen (dHvA) experiment and energy band calculation for CeSn₃,CeRu₂Si₂,UPt₃, and nowadays, transuranium compounds. Pressure is also an important technique to control the electronic state. The Néel temperature T_N decreases with increasing pressure P and becomes zero at the critical pressure for . The typical compound is an antiferromagnet CeRhIn₅, which we studied from the dHvA experiment under pressure. A change of the 4f-electronic state from localized to itinerant is realized at , revealing the first-order phase transition, together with a divergent tendency of the cyclotron mass at P_c. It is stressed that appearance of superconductivity in CeRhIn₅ is closely related to the heavy fermion state. It is also noted that the parity-mixed novel superconducting state might be realized in a pressure-induced superconductor CeIrSi₃ without inversion symmetry in the crystal structure.     

The Bogoliubov-de Gennes system, the AKNS hierarchy, and nonlinear quantum mechanical supersymmetry

We show that the Ginzburg-Landau expansion of the grand potential for the Bogoliubov-de Gennes Hamiltonian is determined by the integrable nonlinear equations of the AKNS hierarchy, and that this provides the natural mathematical framework for a hidden nonlinear quantum mechanical supersymmetry underlying the dynamics.     

Atypical behaviour of the surface hardness and the elastic modulus of a phosphate glass matrix under 193 nm laser irradiation

The effect of 193 nm excimer laser radiation on the Knoop hardness and the elastic modulus of an ultra-phosphate glass is presented here. The experimental results reveal that the glass matrix undergoes a significant softening and volume dilation process for highly accumulated energy doses, where the Knoop hardness reduces by more than 15%, while following a single photon absorption rule. Further, during the early stages of the exposure a slight hardening process is observed. Finally, the elastic modulus is correlated with respect to the measured Knoop hardness.     

Estimation de Yule–Walker d'un CAR(p) observé à temps discret

Let (X(lδ), l=0,n) be a discrete observation at mesh δ>0 of X, a CAR(p). Classical Yule–Walker estimation are biased and must be corrected. Resultant estimators converge if T=nδ→+∞, are asymptotically normal with rate , and efficient. The diffusion coefficient is also estimated, with rate .     

Hydrogen bonding effects on molecular structure: crystallographic studies of barbiturates

X-ray crystal structure determinations show systematic perturbations of the order of 0.01 Å in the oxopyrimidine rings of twelve barbiturate molecules. They appear to be related to the mode of intermolecular NHβO hydrogen bonding.