Intramolecular vibronic dynamics in molecular solids: C60

Vibronic coupling in solid C60 has been investigated with a combination of resonant photoemission spectroscopy (RPES) and resonant inelastic x-ray scattering (RIXS). Excitation as a function of energy within the lowest unoccupied molecular orbital resonance yielded strong oscillations in intensity and dispersion in RPES, and a strong inelastic component in RIXS. Reconciling these two observations establishes that vibronic coupling in this core hole excitation leads to predominantly inelastic scattering and localization of the excited vibrations on the molecule on a femtosecond time scale. The coupling extends throughout the widths of the frontier valence bands.

Disordered systems on various time scales: a-Si3B3N7 and homogeneous sintering

Modeling of materials systems for long times commonly requires the use of separation of time scale methods. We discuss this general approach and present two example systems, a-Si3B3N7 and the generation of homogeneous sinters.Comment: 22 pages, 7 figure

Hazardous materials management using a Cradle-to-Grave Tracking and Information System (CGTIS)

Hazardous materials management includes interactions among materials, personnel, facilities, hazards, and processes of various groups within a DOE site`s environmental, safety & health (ES&H) and line organizations. Although each group is charged with addressing a particular aspect of these properties and interactions, the information it requires must be gathered into a coherent set of common data for accurate and consistent hazardous material management and regulatory reporting. It is these common data requirements which the Cradle-to-Grave Tracking and Information System (CGTIS) is designed to satisfy. CGTIS collects information at the point at which a process begins or a material enters a facility, and maintains that information, for hazards management and regulatory reporting, throughout the entire life-cycle by providing direct on-line links to a site`s multitude of data bases to bring information together into one common data model

Hazardous materials management using a Cradle-to-Grave Tracking and Information System (CGTIS)

Hazardous materials management includes interactions among materials, personnel, facilities, hazards, and processes of various groups within a DOE site`s environmental, safety & health (ES&H) and line organizations. Although each group is charged with addressing a particular aspect of these properties and interactions, the information it requires must be gathered into a coherent set of common data for accurate and consistent hazardous material management and regulatory reporting. It is these common data requirements which the Cradle-to-Grave Tracking and Information System (CGTIS) is designed to satisfy. CGTIS collects information at the point at which a process begins or a material enters a facility, and maintains that information, for hazards management and regulatory reporting, throughout the entire life-cycle by providing direct on-line links to a site`s multitude of data bases to bring information together into one common data model

Linkage disequilibrium mapping of a breast cancer susceptibility locus near RAI/PPPIRI3L/iASPP

Background: Previous results have suggested an association of the region of 19q13.3 with several forms of cancer. In the present study, we investigated 27 public markers within a previously identified 69 kb stretch of chromosome 19q for association with breast cancer by using linkage disequilibrium mapping. The study groups included 434 postmenopausal breast cancer cases and an identical number of individually matched controls. Methods and Results: Studying one marker at a time, we found a region spanning the gene RAI ( alias PPP1R13L or iASPP) and the 5' portion of XPD to be associated with this cancer. The region corresponds to a haplotype block, in which there seems to be very limited recombination in the Danish population. Studying combinations of markers, we found that two to four neighboring markers gave the most consistent and strongest result. The haplotypes with strongest association with cancers were located in the gene RAI and just 3' to the gene. Coinciding peaks were seen in the region of RAI in groups of women of different age. In a follow-up to these results we sequenced 10 cases and 10 controls in a 44 kb region spanning the peaks of association. This revealed 106 polymorphisms, many of which were not in the public databases. We tested an additional 44 of these for association with disease and found a new tandem repeat marker, called RAI-3' d1, located downstream of the transcribed region of RAI, which was more strongly associated with breast cancer than any other marker we have tested (RR = 2.44 (1.41 - 4.23, p = 0.0008, all cases; RR = 6.29 (1.49 - 26.6), p = 0.01, cases up to 55 years of age). Conclusion: We expect the marker RAI-3' d1 to be (part of) the cause for the association of the chromosome 19q13.3 region's association with cancer

Molecular dynamics of ribosomal elongation factors G and Tu

Translation on the ribosome is controlled by external factors. During polypeptide lengthening, elongation factors EF-Tu and EF-G consecutively interact with the bacterial ribosome. EF-Tu binds and delivers an aminoacyl-tRNA to the ribosomal A site and EF-G helps translocate the tRNAs between their binding sites after the peptide bond is formed. These processes occur at the expense of GTP. EF-Tu:tRNA and EF-G are of similar shape, share a common binding site, and undergo large conformational changes on interaction with the ribosome. To characterize the internal motion of these two elongation factors, we used 25 ns long all-atom molecular dynamics simulations. We observed enhanced mobility of EF-G domains III, IV, and V and of tRNA in the EF-Tu:tRNA complex. EF-Tu:GDP complex acquired a configuration different from that found in the crystal structure of EF-Tu with a GTP analogue, showing conformational changes in the switch I and II regions. The calculated electrostatic properties of elongation factors showed no global similarity even though matching electrostatic surface patches were found around the domain I that contacts the ribosome, and in the GDP/GTP binding region

Recognition of aminoacyl-tRNA: a common molecular mechanism revealed by cryo-EM

The accuracy of ribosomal translation is achieved by an initial selection and a proofreading step, mediated by EF-Tu, which forms a ternary complex with aminoacyl(aa)-tRNA. To study the binding modes of different aa-tRNAs, we compared cryo-EM maps of the kirromycin-stalled ribosome bound with ternary complexes containing Phe-tRNAPhe, Trp-tRNATrp, or Leu-tRNALeuI. The three maps suggest a common binding manner of cognate aa-tRNAs in their specific binding with both the ribosome and EF-Tu. All three aa-tRNAs have the same ‘loaded spring' conformation with a kink and twist between the D-stem and anticodon stem. The three complexes are similarly integrated in an interaction network, extending from the anticodon loop through h44 and protein S12 to the EF-Tu-binding CCA end of aa-tRNA, proposed to signal cognate codon–anticodon interaction to the GTPase centre and tune the accuracy of aa-tRNA selection

Case-Control Study of Lung Function in World Trade Center Health Registry Area Residents and Workers

Rationale: Residents and area workers who inhaled dust and fumes from the World Trade Center disaster reported lower respiratory symptoms in two World Trade Center Health Registry surveys (2003–2004 and 2006–2007), but lung function data were lacking. Objectives: To examine the relationship between persistent respiratory symptoms and pulmonary function in a nested case–control study of exposed adult residents and area workers 7–8 years after September 11, 2001. Methods: Registrants reporting post September 11th onset of a lower respiratory symptom in the first survey and the same symptom in the second survey were solicited as potential cases. Registrants without lower respiratory symptoms in either Registry survey were solicited as potential control subjects. Final case–control status was determined by lower respiratory symptoms at a third interview (the study), when spirometry and impulse oscillometry were also performed. Measurements and Main Results: We identified 180 cases and 473 control subjects. Cases were more likely than control subjects to have abnormal spirometry (19% vs. 11%; P,0.05), and impulse oscillometry measurements of elevated airway resistance (R5; 68% vs. 27%; P,0.0001) and frequency dependence of resistance (R5–20; 36% vs. 7%; P , 0.0001). When spirometry was normal, cases were more likely than control subjects to have elevated R5 and R5–20 (62% vs. 25% and 27% vs. 6%, respectively; both P , 0.0001). Associations between symptoms and oscillometry held when factors significant in bivariate comparisons (body mass index, spirometry, and exposures) were analyzed using logistic regression. Conclusions: This study links persistent respiratory symptoms and oscillometric abnormalities in World Trade Center–exposed residents and area workers. ElevatedR5andR5–20 in cases despite normal spirometry suggested distal airway dysfunction as a mechanism for symptoms