Biology in Space and Time (BioSaT) Research Campaign
EMSL Project ID
49665
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
2016-10-06
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Moore B, R Schrader, K Kowalski, and J Autschbach. 2017. "Electronic pi to pi- excitations of rhodamine dyes exhibit a time-dependent Kohn-Sham theory "cyanine problem"." ChemistryOPEN 6(3):385-392. doi:10.1002/open.201700046
Peng B, N Govind, E Apra, M Klemm, JR Hammond, and K Kowalski. 2017. "Coupled cluster studies of electron affinities and ionozation potentials of single walled carbon nanotubes." Journal of Physical Chemistry A 121(6):1328–1335. doi:10.1021/acs.jpca.6b10874