Unbiased sampling of globular lattice proteins in three dimensions

We present a Monte Carlo method that allows efficient and unbiased sampling of Hamiltonian walks on a cubic lattice. Such walks are self-avoiding and visit each lattice site exactly once. They are often used as simple models of globular proteins, upon adding suitable local interactions. Our algorithm can easily be equipped with such interactions, but we study here mainly the flexible homopolymer case where each conformation is generated with uniform probability. We argue that the algorithm is ergodic and has dynamical exponent z=0. We then use it to study polymers of size up to 64(3)=262 144 monomers. Results are presented for the effective interaction between end points, and the interaction with the boundaries of the system.     

Observation and polarization measurements of B+/- -->phiK1 +/- and B +/- -->phiK2 *+/-

With the full BABAR data sample of 465 x 10(6) B(over)B pairs, we observe the decays B+/- -->phiK_(1)(1270) +/- and B +/- -->phiK*_(2)(1430)+/-. We measure the branching fractions (6.1+/-1.6+/-1.1) x 10(-6) and (8.4+/-1.8+/-1.0) x 10(-6) and the fractions of longitudinal polarization 0.46 (+0.12+0.06) _(-0.13-0.07) and 0.80(+0.09)_(-0.10)+/-0.03, respectively. We also report on the B+/- -->phiK*_(0)(1430)+/- decay branching fraction of (7.0+/-1.3+/-0.9) x 10(-6) and several parameters sensitive to CP violation and interference in the above three decays. Upper limits are placed on the B+/- decay rates to final states with phi and K_1(1400)+/-, K*(1410)+/-, K2(1770)+/-, or K_2(1820)+/-. Understanding the observed polarization pattern requires amplitude contributions from an uncertain source.     

Measurement of the branching fraction and CP content for the decay B0-->D(*+)D(*-)

We report a measurement of the branching fraction of the decay B0-->D(*+)D(*-) and of the CP-odd component of its final state using the BABAR detector. With data corresponding to an integrated luminosity of 20.4 fb (-1) collected at the Upsilon(4S) resonance during 1999-2000, we have reconstructed 38 candidate signal events in the mode B0-->D(*+)D(*-) with an estimated background of 6.2+/-0.5 events. From these events, we determine the branching fraction to be B(B0-->D(*+)D(*-))=[8.3+/-1.6(stat)+/-1.2(syst)]x10(-4). The measured CP-odd fraction of the final state is 0.22+/-0.18(stat)+/-0.03(syst).     

New efficient catalyst for ammonia synthesis: barium-promoted cobalt on carbon

Barium-promoted cobalt catalysts supported on carbon exhibit higher ammonia activities at synthesis temperatures than the commercial, multipromoted iron catalyst and also a lower ammonia inhibition.     

Tracing an organometallic early—late transition element relationship

This work explores M. E. Vol'pin's early notion that TiCp₂ possesses carbenoid character, and transfers this concept to the related dicarbonyl bis(phosphorus donor)iron fragment. Similarities and differences in electronic and molecular structure of the titanium and iron fragment are elucidated based on density functional calculations. Isolobal analogies to the carbene unit are presented to rationalize the computational results. Experimental verification of analogies between TiCp₂ and Fe(CO)₂L₂ chemistries is given.     

A short total synthesis of aureothin and N-acetylaureothamine

The total synthesis of the nitrophenyl pyrones, (+/-)-aureothin and (+/-)-N-acetylaureothamine, starting from known 2-ethyl-6-methoxy-3,5-dimethyl-4H-pyran-4-one are described. The key steps involved in the synthesis are the construction of the tetrahydrofuran motif using a palladium-catalyzed cycloaddition and the ruthenium-catalyzed cross-metathesis reaction of an alkenyl boronic ester. [reaction: see text]     

Continuous melting of compact polymers

The competition between chain entropy and bending rigidity in compact polymers can be addressed within a lattice model introduced by Flory in 1956 [Proc. R. Soc. London A 234, 60 (1956)]]. It exhibits a transition between an entropy dominated disordered phase and an energetically favored crystalline phase. The nature of this order-disorder transition has been debated ever since the introduction of the model. Here we present exact results for the Flory model in two dimensions relevant for polymers on surfaces, such as DNA adsorbed on a lipid bilayer. We predict a continuous melting transition and compute exact values of critical exponents at the transition point.