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Biology in Space and Time (BioSaT) Research Campaign


EMSL Project ID
49665

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
2016-10-06
End Date
2017-09-30
Status
Closed

Team

Principal Investigator

Scott Baker
Institution
Environmental Molecular Sciences Laboratory

Team Members

Neeraj Kumar
Institution
Pacific Northwest National Laboratory

Nitin Gawande
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

Wibe De Jong
Institution
Lawrence Berkeley National Laboratory

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

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