Ligand-receptor docking with the Mining Minima optimizer

The optimizer developed for the Mining Minima algorithm, which uses ideas from Genetic Algorithms, the Global Underestimator Method, and Poling, has been adapted for use in ligand-receptor docking. The present study describes the resulting methodology and evaluates its accuracy and speed for 27 test systems. The performance of the new docking algorithm appears to be competitive with that of previously published methods. The energy model, an empirical force field with a distance-dependent dielectric treatment of solvation, is adequate for a number of test cases, although incorrect low-energy conformations begin to compete with the correct conformation for larger sampling volumes and for highly solvent-exposed binding sites that impose little steric constraint on the ligand.     

OH sensor based on ultraviolet, continuous-wave absorption spectroscopy utilizing a frequency-quadrupled, fiber-amplified external-cavity diode laser

The development of an all-solid-state cw laser system for optical absorption measurements of the OH radical in the UV spectral range is described. The tunable output of a 1064-nm external-cavity diode laser is amplified by use of a Nd:doped, double-clad fiber amplifier. The amplified near-IR radiation is frequency doubled by a periodically poled lithium niobate crystal and then quadrupled in a beta-barium borate crystal. The design and operation of the system and measurements of OH absorption in the (2, 0) band of the A(2)?(+)- X(2)? electronic transition are discussed.     

On the use of Laplace's equation for global predictions of internuclear separation and dissociation energy

Properties of target species can be estimated by various means including interpolations in periodic charts. Interpolation is equivalent to numerical solution of the Laplace equation. A test of this equivalence, within some confidence level, for any N-atomic molecule surrounded by 4N nearest neighbors: the sum of the second differences of the data in all directions must be zero. Since very few molecules have 4N neighbors with known data, the test becomes: the sum of the averages of the second differences must be zero. The validity of these tests is explored. For radii of main-group atoms, and for internuclear separations of their diatomic combinations, the averages are different from zero and the sums of the averages are zero to within one if second-nearest neighbors are used. Dissociation potentials pass the tests but with larger scatter. Predictions for dissociation potentials, using iterative interpolation within boundaries on which there are known data, are reviewed.     

A new class of flexible energetic salts, part 6: the structures of the hydrazinium and hydroxylammonium salts of dinitramide

The crystal structures of two amine base salts, the hydrazinium, 1, and the hydroxylammonium, 2, of dinitramide have been determined. 1 crystallizes in the monoclinic space group P 2₁/c with cell dimensions a = 8.312(3), b = 5.654(1), c = 10.659(3) Å, = 93.73(3)°, while 2 crystallizes in the orthorhombic space group Pcab (nonstandard setting of Pbca) with cell dimensions a = 6.439(2), b = 12.470(4), c = 30.816(14) Å. The structures of 1 and 2 contain protonated amine cations and dinitramide anions linked by hydrogen bonding. In addition, in 2 there are both neutral and zwitterionic hydroxylamine moieties involved in the hydrogen bonding scheme. Thus in 2 the complete formula unit is (NH₃ ⁺OH)₂[N₃O₄ ^–]₂ · (NH₂OH) middot; (NH₃ ⁺O^–), and in this structure the hydroxylamine exists in its three possible forms: protonated, neutral, and zwitterionic. In both structures the conformations adopted by the dinitramine anions can be related to the types of hydrogen bonds it forms with the surrounding amine cations.     

ECR离子源引出束流周期性波动研究

Earlier we reported an ion current jump which was observed at a fixed negative biased disc potential in the 6.4GHz ECR ion source at VECC,Kolkata.In a recent experiment with neon ions,we measured the time spectra of the ion current and observed the presence of a burst frequency in the kilohertz range.This frequency shows a correlated jump with the ion current jump described above.Another interesting feature is that the observed burst frequency shows a good linear correlation with the extracted ion current.The higher the ion current,the higher is the burst frequency.This means that current per burst is a constant factor;when there are more number of bursts,the current also increases.     

Littrow-type discretely tunable, Q-switched Nd:YAG laser around 1.3 μm

An all-solid-state, side diode array pulse pumped Nd:YAG laser tunable for six wavelengths ranging from 1318.8 nm to 1356.0 nm is developed. The tunability is obtained by using a grating in Littrow mode that also serves as an output coupler. The configuration ensures a line width as low as 0.04 nm. Thermal effects limit the maximum average power to 250 mW for an average absorbed pump power of 8.0 W in the free-running condition. An acousto-optic Q-switching of the laser provides pulses of width 251 ns with peak power of 733 W for an average pump power of 11.5 W. The laser may find application in microsurgery and dermatology. PACS 42.55.Xi; 42.60.-v; 42.60.Fc; 42.60.Gd; 42.62.Be     

Copper catalyzed synthesis of highly substituted pyrrole and isoindole derivatives

We have developed an efficient synthesis of highly substituted pyrrole and isoindole derivatives using copper(I) catalyst. This methodology is helpful for the synthesis of some quinones bearing annealed N-heterocyclic natural products.     

Benzopyrans. Part 42. Reactions of 4‐Oxo‐4H‐1‐benzopyran‐3‐carbaldehyde with some active methylene compounds in the presence of ammonia

The title aldehyde 1 in the presence of ammonia gives the pyridine derivatives 9‐11 respectively with acetylacetone, diethyl malonate and ethyl cyanoacetate, and ethyl (or methyl)‐l‐benzopyrano[4,3‐b]pyri‐dine‐3‐carboxylate 22 (or 23 ) with ethyl (or methyl) acetoacetate. Acetylacetone pretreated with ammonia condenses with 1 giving the fused pyridine 24 . Ammonia converts the ester 6 to the pyridine 13 or 14 . Chromic acid oxidation of 22 and 23 affords the coumarinopyridines 25 and 26 , respectively.