Environmental Molecular Sciences Laboratory

A DOE Office of Science User Facility

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User Projects

The following is a list of projects that have been active over the past three years.
For a comprehensive list of projects, see All Projects. You can also search for released data.
Lead Institution: University of California, Riverside
Principal Investigator: Leonard Mueller
Our goal is to understand the molecular basis for reaction specificity in pyridoxal-5'-phosphate (PLP) dependent enzymes, focusing on the 143 kDa, PLP-dependent enzyme tryptophan synthase (TS), mutants of TS, and related PLP-dependent enzymes....
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Simone Raugei
We propose to use EMSL supercomputing resources to gain a molecular level understanding of the mechanism of the Azotobacter vinelandii Mo-nitrogenase complex (N2ase), the key enzyme for nitrogen reduction to ammonia. Specially, we aim at elucidating...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Simone Raugei
We propose to use EMSL supercomputing resources to gain a molecular level understanding of the catalytic mechanism of the interconversion of H2 into electrons and protons and vice versa at the active site of Clostridium pasteurianum [FeFe]-...
Lead Institution: University of British Columbia
Principal Investigator: Natalie Strynadka
The ongoing COVID-19 epidemic represents a global public health crisis unseen in recent memory. The virion surface glycoprotein known as spike is a trimeric extension that mediates both the initial interaction and the subsequent fusion with host...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Malsoon Lee
Building theory capabilities and computational tools for providing mechanical hypotheses, structure-activity relationships, interpretation of experimental data in complex reactive environments such as confined spaces or solid/liquid interfaces is...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Arun Devaraj
Hydrogen exhibits complex behaviors in materials because of its ability to donate all its electrons or to double their number, depending on the environment. The rich variety of H-induced processes is responsible for catastrophic failures of high-...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Malsoon Lee
Oxide clusters supported on oxide substrates are of great interest due to their importance in materials science and heterogeneous catalysis. The nature and strength of their interactions not only determine their structure, distribution, and...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Simone Raugei
We propose to use EMSL supercomputing resources to continue gaining a molecular level understanding on the catalytic mechanisms of monoterpene synthases (MTSs). Specifically, we will perform an extensive set of atomistic simulations to elucidate how...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Arun Devaraj
Advanced microstructural characterization of next generation propulsion materials can provide material processing-microstructure-mechanical property relationships. In addition, advanced characterization is also crucial for understanding material...
Lead Institution: Sao Carlos Institute of Chemistry, University of Sao Paulo
Principal Investigator: Julio Borges
Chaperones, such as Hsp100, can help maintain cellular homeostasis and adaptation playing an important role for different organisms. The Hsp100 has a disaggregase action, acting with other proteins of the chaperone system to extract polypeptides...

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