Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

Electric fields of the anions, cations and neutral forms of 2-aminopurine and 6-thioguanine have been mapped. Certain important features of the maps are similar to those found earlier in the neutral and ionic forms of adenine and guanine. The computed electric field patterns satisfactorily explain reactive sites and biological activity of the molecules.     

Deposition-evaporation stochastic systems in two and higher dimensions

We study the stochastic dynamics of deposition-evaporation cooperative processes of dimers, trimers, etc., in two- and higher-dimensional lattices. The dimer system in bipartite lattices allows for an exact solution of dynamic correlations and scaling functions by means of a quantum spin equivalence. Autocorrelations exhibit a diffusive asymptotic kinetics and crossovers of different dynamic regimes in highly anisotropic lattices. Monte Carlo simulations combined with finite-size scaling arguments support the validity of the diffusive picture in more general situations. Steady-state coverages and diffusion constants are obtained using mean-field approaches, spin wave calculations, and random walk analyses in nearly jammed configurations.     

Molecular Orbital Calculations on 2, 4, 6-Trinitrotoluene

Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO₂ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated.     

An easy and fast way to determine the enantiomeric purity of substituted cyclanones

The determination of the enantiomeric purity of 2 or 3-substituted cyclanones, particularly cyclohexanones, is conveniently achieved by derivatisation into cyclic aminals with commercially available (R, R)-1,2-diphenylethylenediamine. The derivatisation procedure is directly done into the NMR tube, instantaneously, and ¹³C NMR allows an accurate measure of the ee.     

Hydrodynamical limit for a Hamiltonian system with weak noise

Starting from a general hamiltonian system with superstable pairwise potential, we construct a stochastic dynamics by adding a noise term which exchanges the momenta of nearby particles. We prolve that, in the scaling limit, the time conserved quantities, energy, momenta and density, satisfy the Euler equation of conservation laws up to a fixed timet provided that the Euler equation has a smooth solution with a given initial data up to timet. The strength of the noise term is chosen to be very small (but nonvanishing) so that it disappears in the scaling limit.Research partially supported by U.S. National Science Foundation grants DMS 89001682, DMS 920-1222 and a grant from ARO, DAAL03-92-G-0317Research partially supported by U.S. National Science Foundation grants DMS-9101196, DMS-9100383, and PHY-9019433-A01, Sloan Foundation Fellowship and David and Lucile Packard Foundation Fellowship     

Invariant interpolation formulas for higher-order derivatives of functions of a vector argument

Interpolation formulas for higher-order derivatives which guarantee the invariance of the results under changes of coordinates are obtained for functions of a vector argument.Translated from Matematicheskie Metody i Fiziko-Mekhanicheskie Polya, No. 25, pp. 22–25, 1987.     

Echo planar imaging of perfluorocarbons

Emulsions of perfluorotributylamine (FTBA) and perflubron were evaluated for their utility in ¹⁹F echo planar imaging. Fluorine images of the emulsions were obtained in a phantom and two mice that had been predosed. Both agents, but particularly perflubron, show potential for fluorine echo planar studies because of the long spin-spin relaxation times of the CF₃ resonances. High resolution thin slice images obtained in as little as 26.6 ms are presented.     

1H and13C nuclear magnetic relaxation and local dynamics of lysozyme and synthetic polypeptides

The combined analysis of¹H and¹³C NMR relaxation data in solid lysozyme and some typical homopolypeptides was carried out by using “model-free” approach. Three types of relaxation transitions (γ’, γ and β) were revealed in the temperature range investigated. The microdynamical parameters of these motions were determined. From the comparison of these parameters with those of selected synthetic polymers it follows that the molecular motions in proteins and synthetic polymers are of the same nature. All these motions show pronounced anisotropic character. In the investigated temperature range no molecular motions corresponding to α-relaxation (liquid-like) transition were revealed. The hydration effects on parameters of the motions in proteins were considered. The most pronounced effect takes place for β-transition. The effect of Brownian rotation of protein molecule in solution on measured correlation function of local motions was also discussed.     

Plant polysaccharides I. Polysaccharides ofLagochilus and their biological activity

Institute of the Chemistry of Plant Substances, Academy of Sciences of the Republic of Uzbekistan, Tashkent, fax (3712) 89 14 75. Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 313–314, March–April, 1995. Original article submitted November 7, 1994.