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Biology in Space and Time (BioSaT) Research Campaign


EMSL Project ID
49220

Abstract

Abstract

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation plays an important role in global carbon cycling. We propose to utilize NWChem QM simulations to understand the catalytic mechanism of several biomass deconstruction enzymes.

Project Details

Start Date
2016-02-25
End Date
2016-09-30
Status
Closed

Team

Principal Investigator

Scott Baker
Institution
Environmental Molecular Sciences Laboratory

Team Members

Neeraj Kumar
Institution
Pacific Northwest National Laboratory

Teerapong Pirojsirikul
Institution
University of California, San Diego

Karol Kowalski
Institution
Pacific Northwest National Laboratory

Edoardo Apra
Institution
Environmental Molecular Sciences Laboratory

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

Related Publications

Peng B, and K Kowalski. 2017. "Highly efficient and scalable compound decomposition of two-electron integral tensor and its application in coupled cluster calculations." Journal of Chemical Theory and Computation 13(9):4179–4192. doi:10.1021/acs.jctc.7b00605