DOE WEEKLY REPORT

SEPTEMBER 21, 2009

OFFICE OF BIOLOGICAL AND ENVIRONMENTAL RESEARCH

I. This Week’s Accomplishment

Computational Chemistry Resolves a Key Step in the Detoxification of Toxic Mercury Compounds. Organomercuric compounds such as methylmercury are highly toxic, often forming in mercury-contaminated environments. However these toxic compounds can be demethylated by a variety of naturally-occurring mercury resistant bacteria. The mechanism of a key step in the demethylation of methylmercury by a lyase enzyme known as MerB has now been revealed. A DOE-funded team led by Jerry M. Parks and Jeremy C. Smith of Oak Ridge National Laboratory, with collaborating scientists at several universities, has applied quantum chemical calculations to x-ray structural data for the MerB enzyme to model the demethylation step. Using computationally demanding density functional calculations, the reaction pathways for this process were elucidated and the portions of the enzyme that play a critical role in the demethylation process were identified. These results provide a foundation for seeking additional mutant versions of the enzyme as part of a strategy for optimizing biological remediation of organomercury contamination in the environment. The research is published in the September 23, 2009, issue of the Journal of the American Chemical Society.

II. Program Focus for the Week Ahead, includes Major Projects and Initiatives

III. Public Events/Meetings

IV. Recovery Plan

The ARM Climate Research Facility project at the Pacific Northwest National Laboratory (PNNL) has received and completed the technical reviews for all of the major planned instrumentation and is in the process of awarding contracts. To date, 45 of the 75 instrument purchase orders have been placed. The Environmental Molecular Sciences Laboratory project at PNNL has received the compute system for developing the next generation computational chemistry software. Of the 53 Requests for Proposals (RFPs) issued to date, 44 purchase orders have been placed. Based on the recommendations of the peer reviewers who examined the alternatives for locating the main compute and the data storage systems for the Integrated Assessment (IA) project, BER has informed PNNL that the site for these systems will be the University of Maryland Computer and Space Sciences Complex in College Park, MD. Specifications and quotes have been received for over half of the first phase of instrumentation to be purchased for the Joint Genome Institute (JGI) project at the Lawrence Berkeley National Laboratory (LBNL), and $1.8M has been obligated. The Kbase project at Oak Ridge National Laboratory (ORNL) is finalizing the list of participants for the "Using Clouds for Parallel Computations in Systems Biology" workshop and is finalizing the procurement documents for the pilot projects. The Joint Bioenergy Research Institute (JBEI) at LBNL has contracts in place for an FTIR confocal microscope, a grinding robot and a microplate reader. The Bioenergy Science Center (BESC) at ORNL has contracted for the confocal Raman microscope ahead of schedule. The Great Lakes Bioenergy Research Center (GLBRC) at the University of Wisconsin expects to receive their Recovery Act funding by the end of September. The GLBRC has contracts in place for a solution state 700 Megahertz NMR system, including probe and maintenance agreement, as well as a Laboratory Information Management System and associated data infrastructure.

V. Reform-Based Actions

VI. Meetings/Events

VII. Potential or Expected Press Stories

VIII. Legislative Activity

IX. Senior Personnel Announcements

X. Issues for Attention