We present a new computational method of docking pairs of proteins by using spherical polar Fourier correlations to accelerate the search for candidate low-energy conformations. Interaction energies are estimated using a hydrophobic excluded volume model derived from the notion of "overlapping surface skins," augmented by a rigorous but "soft" model of electrostatic complementarity. This approa...

A new sesquilignan glycoside 1, together with seven known phenolic glycosides 2-8 were isolated from the aerial parts of Capsella bursa-pastoris. The chemical structure of the new compound 1 was elucidated by extensive nuclear magnetic resonance (NMR) data (¹H- and 13C-NMR, ¹H-¹H correlation spectroscopy (¹H-¹H COSY), heteronuclear single-quantum correlation (HSQC), heteronuclear multiple bond ...

Model adducts to be used in the identification of biologically formed adducts were synthesized by reaction of fjord-region dibenzo[a,l]pyrene 11,12-dihydrodiol 13,14-epoxides (DB[a,l]PDE) and deoxyadenosine (dA). The (+/-)-anti-DB[a,l]PDE was reacted with dA in dimethylformamide at 100 degrees C for 30 min to give four DB[a, l]PDE-14-N(6)dA adducts: (-)-anti-trans (26%), (+)-anti-trans (26%), (...

In normal practice, microphones are calibrated in a closed coupler where the sound pressure is uniformly distributed over the diaphragm. Alternatively, microphones can be placed in a free field, although in that case the distribution of sound pressure over the diaphragm will change as a result of the diffraction of the body of the microphone, and thus, its sensitivity will change. In the two ca...

Fast neutrons from cosmic-ray muons are an important background to underground low energy experiments. The estimate of such background is often hampered by the difficulty of measuring and calculating neutron production with sufficient accuracy. Indeed substantial disagreement exists between the different analytical calculations performed so far, while data reported by different experiments is n...

The nature of fast radio bursts (FRBs) remains enigmatic. Highly energetic radio pulses of millisecond duration, FRBs are observed with dispersion measures consistent with an extragalactic source. A variety of models have been proposed to explain their origin. One popular class of theorized FRB progenitor is the coalescence of compact binaries composed of neutron stars and/or black holes. Such ...

This study deals with the most challenging numerical aspect for solving the quantification problem in magnetic resonance spectroscopy (MRS). The primary goal is to investigate whether it could be feasible to carry out a rigorous computation within finite arithmetics to reconstruct exactly all the machine accurate input spectral parameters of every resonance from a synthesized noiseless time sig...

Accurate electromagnetic modeling of complicated optical structures poses several challenges. Optical metamaterial and plasmonic structures are composed of multiple coexisting dielectric and/or conducting parts. Such composite structures may possess diverse values of conductivities and dielectric constants, including negative permittivity and permeability. Further challenges are the large sizes...

1 Timofeeff-Ressovsky, N. W., and Delbruck, M., Gottinger Nachrichten (Biol.), 1, 189 (1935). 2 Pauling, L., and Delbruck, M., Science, 92, 78 (1940). Jordan, P., Naturwissenschaften, 29, 89 (1941). 8 Delbruck, M., Cold Spring Harbor Symp. Quant. Biol., 9, 1941. 4 Muller, H. J., Proc. Roy. Soc., B134, 1 (1947); Cold Spring Harbor Symp. Quant. Biol., 9 (1941); Scientiflc Monthly, 44,212 (1937); ...

Chemical shift based methods are often used to achieve uniform water-fat separation that is insensitive to Bo inhomogeneities. Many spin-echo (SE) or fast SE (FSE) approaches acquire three echoes shifted symmetrically about the SE, creating time-dependent phase shifts caused by water-fat chemical shift. This work demonstrates that symmetrically acquired echoes cause artifacts that degrade image...