Biology in Space and Time (BioSaT) Research Campaign
EMSL Project ID
49220
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
Released Data Link
Team
Principal Investigator
Team Members
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