dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design

Group contribution (GC) methods are conventionally used in thermodynamics analysis of metabolic pathways to estimate the standard Gibbs energy change (ΔrG0o) of enzymatic reactions from limited experimental measurements. However, these methods are limited by their dependence on manually curated grou...

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Bibliographic Details
Main Authors:	Maranas, C.D (Author), Upadhyay, V. (Author), Wang, L. (Author)
Format:	Article
Language:	English
Published:	Public Library of Science 2021
Subjects:	Article Bayes theorem Bayes Theorem Biochemical Phenomena biochemistry biological model biology chemical structure Computational Biology computer interface enzyme enzyme mechanism Enzymes fragmentation reaction functional group hydrogen ionic strength isomerase measurement accuracy Metabolic Networks and Pathways metabolism metabolite Models, Biological molecular fingerprinting nerve cell network Neural Networks, Computer Nonlinear Dynamics nonlinear system pH prediction regression analysis Regression Analysis software Software stereochemistry stereoisomerism Stereoisomerism thermodynamics Thermodynamics transferase User-Computer Interface
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View Fulltext in Publisher

dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design

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