Conformational effects on the Circular Dichroism of Human Carbonic Anhydrase II: a multilevel computational study

Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII), with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is presented and compared to experimental studies. Multilevel computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional Theory) were applied in order to gain insight into the mechanisms of interaction between the aromatic chromophores within the protein environment and understand how the conformational flexibility of the protein influences these mechanisms. The analysis suggests that combining CD semi empirical calculations, crystal structures and molecular dynamics (MD) could help in achieving a better agreement between the computed and experimental protein spectra and provide some unique insight into the dynamic nature of the mechanisms of chromophore interactions

Tracing the Bipolar Outflow from Orion Source I

Using CARMA, we imaged the 87 GHz SiO v=0 J=2-1 line toward Orion-KL with 0.45 arcsec angular resolution. The maps indicate that radio source I drives a bipolar outflow into the surrounding molecular cloud along a NE--SW axis, in agreement with the model of Greenhill et al. (2004). The extended high velocity outflow from Orion-KL appears to be a continuation of this compact outflow. High velocity gas extends farthest along a NW--SE axis, suggesting that the outflow direction changes on time scales of a few hundred years.Comment: 4 pages, 4 figures; accepted for publication in Ap J Letter

Two-pion correlations in Au+Au collisions at 10.8 GeV/c per nucleon

Two-particle correlation functions for positive and negative pions have been measured in Au+Au collisions at 10.8~GeV/c per nucleon. The data were analyzed using one- and three-dimensional correlation functions. From the results of the three-dimensional fit the phase space density of pions was calculated. It is consistent with local thermal equilibrium.Comment: 5 pages RevTeX (including 3 Figures

Proton and Pion Production in Au+Au Collisions at 10.8A GeV/c

We present proton and pion tranverse momentum spectra and rapidity distributions for Au+Au collisions at 10.8A GeV/c. The proton spectra exhibit collective transverse flow effects. Evidence of the influence of the Coulomb interaction from the fireball is found in the pion transverse momentum spectra. The data are compared with the predictions of the RQMD event generator.Comment: plain tex (revtex), 24 pages Submitted to Phys. Rev.

Dynamically Driven Evolution of the Interstellar Medium in M51

Massive star formation occurs in giant molecular clouds (GMCs); an understanding of the evolution of GMCs is a prerequisite to develop theories of star formation and galaxy evolution. We report the highest-fidelity observations of the grand-design spiral galaxy M51 in carbon monoxide (CO) emission, revealing the evolution of GMCs vis-a-vis the large-scale galactic structure and dynamics. The most massive GMCs (giant molecular associations (GMAs)) are first assembled and then broken up as the gas flow through the spiral arms. The GMAs and their H_2 molecules are not fully dissociated into atomic gas as predicted in stellar feedback scenarios, but are fragmented into smaller GMCs upon leaving the spiral arms. The remnants of GMAs are detected as the chains of GMCs that emerge from the spiral arms into interarm regions. The kinematic shear within the spiral arms is sufficient to unbind the GMAs against self-gravity. We conclude that the evolution of GMCs is driven by large-scale galactic dynamics—their coagulation into GMAs is due to spiral arm streaming motions upon entering the arms, followed by fragmentation due to shear as they leave the arms on the downstream side. In M51, the majority of the gas remains molecular from arm entry through the interarm region and into the next spiral arm passage