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Michael F. Crowley
National Renewable Energy Laboratory
CellulaseOrganic chemistryChemistryCelluloseBiochemistry
137Publications
36H-index
3,414Citations
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Publications 142
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Applications and associated processing technologies of lignocellulosic biomass are becoming increasingly important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding availability and capabilities of high-performance computing present an unprecedented opportunity to accelerate development of technologies surrounding lignocellulose utilization. In order to realize this potential, suitable modeling frameworks must be...
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#1Vivek S. Bharadwaj (NREL: National Renewable Energy Laboratory)H-Index: 7
#2Brandon C. Knott (NREL: National Renewable Energy Laboratory)H-Index: 12
Last. Michael F. Crowley (NREL: National Renewable Energy Laboratory)H-Index: 36
view all 5 authors...
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#1Josh V. VermaasH-Index: 10
#2Riin KontH-Index: 4
Last. Brandon C. KnottH-Index: 12
view all 9 authors...
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#1Josh V. Vermaas (NREL: National Renewable Energy Laboratory)H-Index: 10
#2Michael F. Crowley (NREL: National Renewable Energy Laboratory)H-Index: 36
Last. Gregg T. Beckham (NREL: National Renewable Energy Laboratory)H-Index: 50
view all 3 authors...
Lignin and cellulose are two of the most abundant polymers on Earth, and are found in close proximity within plant cell walls. Despite their ubiquity, relatively little is known quantitatively about their interactions within plants, and by extension how their interaction may affect industrial biomass utilization. Given the inherent heterogeneity of the lignin polymer and the structural complexity of cellulose, quantitative relationships between given cellulose faces and specific lignin chemistri...
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#1Erica T. Prates (State University of Campinas)H-Index: 5
#2Michael F. Crowley (NREL: National Renewable Energy Laboratory)H-Index: 36
Last. Gregg T. Beckham (NREL: National Renewable Energy Laboratory)H-Index: 50
view all 4 authors...
Given the abundance of lignin in nature, multiple enzyme systems have been discovered to cleave the s-O-4 bonds, the most prevalent intermonomer linkage. In particular, stereospecific cleavage of lignin oligomers by glutathione S-transferases (GSTs) has been reported in several sphingomonads. Here, we apply quantum mechanics/molecular mechanics simulations to study the mechanism of two glutathione-dependent enzymes in the s-aryl ether catabolic pathway of Sphingomonas sp. SYK-6, namely, LigF, a ...
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Author(s): Zhang, Yan; Farrell, Steve; Crowley, Michael; Makowski, Lee; Deslippe, Jack | Abstract: An image dataset of 10 different size molecules, where each molecule has 2,000 structural variants, is generated from the 2D cross-sectional projection of Molecular Dynamics trajectories. The purpose of this dataset is to provide a benchmark dataset for the increasing need of machine learning, deep learning and image processing on the study of scattering, imaging and microscopy.
#1Josh V. Vermaas (NREL: National Renewable Energy Laboratory)H-Index: 10
#2Richard A. Dixon (UNT: University of North Texas)H-Index: 120
Last. Gregg T. Beckham (NREL: National Renewable Energy Laboratory)H-Index: 50
view all 8 authors...
Lignin is an abundant aromatic polymer found in plant secondary cell walls. In recent years, lignin has attracted renewed interest as a feedstock for bio-based chemicals via catalytic and biological approaches and has emerged as a target for genetic engineering to improve lignocellulose digestibility by altering its composition. In lignin biosynthesis and microbial conversion, small phenolic lignin precursors or degradation products cross membrane bilayers through an unidentified translocation m...
1 CitationsSource
Cellulase enzymes deconstruct recalcitrant cellulose into soluble sugars, making them a biocatalyst of biotechnological interest for use in the nascent lignocellulosic bioeconomy. Cellobiohydrolases (CBHs) are cellulases capable of liberating many sugar molecules in a processive manner without dissociating from the substrate. Within the complete processive cycle of CBHs, dissociation from the cellulose substrate is rate limiting, but the molecular mechanism of this step is unknown. Here, we pres...
1 CitationsSource
#1Melodie M. Machovina (MSU: Montana State University)H-Index: 3
#2S.J.B. Mallinson (University of Portsmouth)H-Index: 1
Last. Jennifer L. DuBois (MSU: Montana State University)H-Index: 17
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Microbial conversion of aromatic compounds is an emerging and promising strategy for valorization of the plant biopolymer lignin. A critical and often rate-limiting reaction in aromatic catabolism is O-aryl-demethylation of the abundant aromatic methoxy groups in lignin to form diols, which enables subsequent oxidative aromatic ring-opening. Recently, a cytochrome P450 system, GcoAB, was discovered to demethylate guaiacol (2-methoxyphenol), which can be produced from coniferyl alcohol-derived li...
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#1Peter C. St. John (NREL: National Renewable Energy Laboratory)H-Index: 8
#2Caleb Phillips (NREL: National Renewable Energy Laboratory)H-Index: 3
Last. Ross E. Larsen (NREL: National Renewable Energy Laboratory)H-Index: 20
view all 8 authors...
Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data, machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based neural network architectures have emerged in recent years as the most successful approach for predictions based on molecular structure and have consistently achieved the best performance on benchmark quantum chemical datasets. However, these models have typica...
1 CitationsSource
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