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Sean Colby
Sean Colby
Verified email at pnnl.gov
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Year
ISiCLE: a quantum chemistry pipeline for establishing in silico collision cross section libraries
SM Colby, DG Thomas, JR Nuñez, DJ Baxter, KR Glaesemann, JM Brown, ...
Analytical chemistry 91 (7), 4346-4356, 2019
57*2019
The state of rhizospheric science in the era of multi-omics: A practical guide to omics technologies
RA White III, A Rivas-Ubach, MI Borkum, M Köberl, A Bilbao, SM Colby, ...
Rhizosphere 3, 212-221, 2017
492017
Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples
SM Colby, JR Nuñez, NO Hodas, CD Corley, RR Renslow
Analytical chemistry 92 (2), 1720-1729, 2019
432019
An automated framework for NMR chemical shift calculations of small organic molecules
Y Yesiltepe, JR Nuñez, SM Colby, DG Thomas, MI Borkum, PN Reardon, ...
Journal of cheminformatics 10 (1), 1-16, 2018
312018
ATLAS (Automatic Tool for Local Assembly Structures)-a comprehensive infrastructure for assembly, annotation, and genomic binning of metagenomic and metatranscriptomic data
RA White III, J Brown, S Colby, CC Overall, JY Lee, J Zucker, ...
PeerJ Preprints 5, e2843v1, 2017
29*2017
From data to knowledge: the future of multi-omics data analysis for the rhizosphere
RA White, MI Borkum, A Rivas-Ubach, A Bilbao, JP Wendler, SM Colby, ...
Rhizosphere 3, 222-229, 2017
232017
Computational fluid dynamics modeling of Bacillus anthracis spore deposition in rabbit and human respiratory airways
S Kabilan, SR Suffield, KP Recknagle, RE Jacob, DR Einstein, AP Kuprat, ...
Journal of Aerosol Science 99, 64-77, 2016
192016
Quantum Chemistry Calculations for Metabolomics: Focus Review
RM Borges, SM Colby, S Das, AS Edison, O Fiehn, T Kind, J Lee, ...
Chemical reviews 121 (10), 5633-5670, 2021
172021
Evaluation of In Silico Multi‐Feature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples
JR Nunez, SM Colby, DG Thomas, MM Tfaily, N Toliċ, EM Ulrich, ...
Journal of Chemical Information and Modeling, 2019
14*2019
In situ casting and imaging of the rat airway tree for accurate 3D reconstruction
RE Jacob, SM Colby, S Kabilan, DR Einstein, JP Carson
Experimental lung research 39 (6), 249-257, 2013
132013
A practical guide to metabolomics software development
HY Chang, SM Colby, X Du, JD Gomez, MJ Helf, K Kechris, ...
Analytical chemistry 93 (4), 1912-1923, 2021
112021
Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus
RC Garcellano, SGA Moinuddin, RP Young, M Zhou, ME Bowden, ...
Journal of natural products 82 (3), 440-448, 2018
112018
Efficient bi-directional coupling of 3D computational fluid-particle dynamics and 1D multiple path particle dosimetry lung models for multiscale modeling of aerosol dosimetry
AP Kuprat, M Jalali, T Jan, RA Corley, B Asgharian, O Price, RK Singh, ...
Journal of Aerosol Science 151, 105647, 2021
82021
Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor
O Nobela, RS Renslow, DG Thomas, SM Colby, S Sitha, PB Njobeh, ...
Journal of Photochemistry and Photobiology B: Biology 189, 258-266, 2018
82018
MerCat: A versatile k-mer counter and diversity estimator for database-independent property analysis obtained from metagenomic and/or metatranscriptomic sequencing data
RA White III, A Panyala, K Glass, S Colby, KR Glaesemann, C Jansson, ...
PeerJ Preprints 5, e2825v1, 2017
82017
Application and assessment of deep learning for the generation of potential NMDA receptor antagonists
KJ Schultz, SM Colby, Y Yesiltepe, JR Nuñez, MY McGrady, RS Renslow
Physical Chemistry Chemical Physics 23 (2), 1197-1214, 2021
72021
Comparison of realistic and idealized breathing patterns in computational models of airflow and vapor dosimetry in the rodent upper respiratory tract
SM Colby, S Kabilan, RE Jacob, AP Kuprat, DR Einstein, RA Corley
Inhalation toxicology 28 (4), 192-202, 2016
62016
Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions
FF Nielson, SM Colby, DG Thomas, RS Renslow, TO Metz
Analytical chemistry 93 (8), 3830-3838, 2021
52021
Relative permeability for water and gas through fractures in cement
KA Rod, W Um, SM Colby, ML Rockhold, CE Strickland, S Han, AP Kuprat
PloS one 14 (1), e0210741, 2019
52019
Improving network inference algorithms using resampling methods
SM Colby, RS McClure, CC Overall, RS Renslow, JE McDermott
BMC bioinformatics 19 (1), 1-9, 2018
22018
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