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2015 IC Report: w14_biosurveillance [Slides]

Our primary use of the institutional computing clusters has been for Wikipedia-based disease surveillance and forecasting work. We've expanded breadth: the number of diseases and locations that can be surveilled using internet data. We've expanded forecasting: surprisingly little work towards forecasting disease spread with quantified uncertainty. We've expanded big data processing techniques: the Wikipedia access logs are 5TB of compressed text; we're working on efficient ways to process and store time series. Our work received significant media coverage and was highlighted as LANL's best science story of 2014.

59 BASIC BIOLOGICAL SCIENCES↗

IC W13_fephases Highlight: Strong Size Dependence of Dynamic Instability Treatment in VASP Ab Initio Approach [Poster]

Phonon spectra at two different densities of bcc-Be at T slightly below the corresponding Tm. At P=0 the system is dynamically unstable at low T but stabilizes at T close to Tm=1560 K. However, unless the system size is 1458 atoms or higher (the number of valence electrons is ~ 3000 or more) dynamic instability is still present, in the form of an imaginary phonon branch at the Γ- point (Fig. 1). At P=300 GPa the system is dynamically stable for as low as 128 atoms (Fig. 2). This example demonstrates that at present it is unfeasible to treat bcc-Fe in the region of its dynamic instability (megabar pressure range) with the existing first-principles software (e.g., VASP) which only allows treating bcc-Fe with up to ~ 500 atoms (~7000 valence electrons).

36 MATERIALS SCIENCE↗

IC Post-Doctoral Fellowship Abstract and Bio.

Whole cell biosensors (WCBs) utilize an organism’s natural ability to sense and respond to the environment. Through implementation of two different protein engineering methods, I seek to develop a WCB for the detection of important chemical signatures in the environment. I will reengineer the ligand binding profile of proteins known to alter transcription of genes, and I will engineer signal transduction in proteins already known to bind relevant compounds. In both cases, detection of compounds of interest will lead to the production of a measurable fluorescent signal within the organism. These approaches will provide the groundwork for the development of novel chemical sensing technologies that provide a cheap and efficient alternative to traditional methods for detection of compounds.

60 APPLIED LIFE SCIENCES↗