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High-throughput Genome-to-Metabolome Computational Methods for Microbiome Metabolomics and Modeling


EMSL Project ID
49210

Abstract

Quantum chemical calculations have been used to predict NMR chemical shifts of metabolites; however, to date, these calculations have been limited to small sets of molecules (less than 50). Datasets are typically arbitrarily chosen, and most simulations do not emphasize compounds common in environmental sources or microbial communities. Furthermore, most simulations and current databases for NMR metabolomics do not consider molecular conformers or custom solvent conditions. Our proposed novel computational research will expand the current sets of simulated molecules by one to two orders of magnitude and provide a streamlined process for generating relevant metabolite libraries from microbial genomes (or community metagenomes). Currently there is not a unified method for generating reaction/pathway lists with corresponding metabolites to build a library of NMR chemical shifts for identification and quantification.

Project Details

Start Date
2016-02-01
End Date
2016-09-30
Status
Closed

Team

Principal Investigator

Ryan Renslow
Institution
Pacific Northwest National Laboratory

Team Members

Dennis Thomas
Institution
Pacific Northwest National Laboratory