Linda J. Broadbelt
Sarah Rebecca Roland Professor
Research in the Broadbelt lab is being conducted in the following areas:
Catalysis Microkinetic modeling is a powerful approach for studying complex catalytic systems. There are two main challenges in putting together microkinetic models: formulating all the reactions and specifying rate constants. We address these challenges using our methodology for computer generation of reaction mechanisms.
Complex Reaction Networks We have developed methods for automated generation of reaction mechanisms of complex systems that allow kinetic models of substantive detail to be built. We have applied our methodology to a wide range of different problems, including production of silicon nanoparticles, biochemical transformations, polymerization and depolymerization, and tropospheric ozone formation.
Depolymerization and Polymerization Chemistry Mechanistic modeling of individual polymers and polymer mixtures during depolymerization and polymerization processes allows for objective design of polymer recycling procedures, potentially leading to valuable chemical production from waste plastics, and characterization of gradient copolymers, a new class of materials that have been shown to create more stable interfaces between dissimilar polymers.
Characterizing and predicting carboxylic acid reductase activity for diversifying bioaldehyde production. Moura M, Pertusi D, Lenzini S, Bhan N, Broadbelt LJ, and Tyo KEJ. Biotechnology and Bioengineering. 2016 May;113(5):944-952.
Exploring De Novo metabolic pathways from pyruvate to propionic acid. Stine A, Zhang M, Ro S, Clendennen S, Shelton MC, Tyo KEJ, and Broadbelt LJ. Biotechnology Progress. 2016 March/April;32(2):303-311.
Evaluating enzymatic synthesis of small molecule drugs. Moura M, Finkle J, Stainbrook S, Greene J, Broadbelt LJ, and Tyo KEJ. Metabolic Engineering. 2016 January;33:138-147.
Efficient searching and annotation of metabolic networks using chemical similarity. Pertusi DA, Stine AE, Broadbelt LJ, and Tyo KEJ. Bioinformatics. 2015 April 1;31(7):1016-1024.
Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen. Ma R, Schuette GF, and Broadbelt LJ. Applied Catalysis A. 2015 February 25;492:151-159.
The Alpha-Bet(a) of Salty Glucose Pyrolysis: Computational Investigations Reveal Carbohydrate Pyrolysis Catalytic Action by Sodium Ions. Mayes HB, Nolte MW, Beckham GT, Shanks BH, and Broadbelt LJ. ACS Catalysis. 2015 January 2;5(1):192-202.
Group Additivity Determination for Enthalpies of Formation of Carbenium Ions. Bjorkman KR, Sung C-Y, Mondor E, Cheng JC, Jan D-Y, and Broadbelt LJ. Industrial & Engineering Chemistry Research. 2014 December 17;53(50):19446-19452.
Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study. Zhang G, Konstantinov IA, Arturo SG, Yu D, and Broadbelt LJ. Journal of Chemical Theory and Computation. 2014 December 9;10(12):5668-5676.
Dynamic transcription factor activity and networks during ErbB2 breast oncogenesis and targeted therapy. Weiss MS, Peñalver Bernabé B, Shin S, Asztalos S, Dubbury SJ, Mui MD, Bellis AD, Bluver D, Tonetti DA, Saez-Rodriguez J, Broadbelt LJ, Jeruss JS, and Shea LD. Integrative Biology. 2014 December 1;6(12):1170-1182.
Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion. Regatte VR, Gao H, Konstantinov IA, Arturo SG, and Broadbelt LJ. Macromolecular Theory and Simulations. 2014 November;23(9):564-574.
Insights into the Relationship of Catalytic Activity and Structure: A Comparison Study of Three Carbonic Anhydrase Mimics. Ma R, Schuette GF, and Broadbelt LJ. International Journal of Chemical Kinetics. 2014 November;46(11):683-700.
Experimental and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 1. Experiments and Development of a Detailed Mechanistic Model. Zhou X, Nolte MW, Mayes HB, Shanks BH, and Broadbelt LJ. Industrial & Engineering Chemistry Research. 2014 August 27;53(34):13274-13289.
Experimental and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 2. Validation and Evaluation of the Mechanistic Model. Zhou X, Nolte MW, Shanks BH, and Broadbelt LJ. Industrial & Engineering Chemistry Research. 2014 August 27;53(34):13290-13301.
View publications by Linda J. Broadbelt listed in the National Library of Medicine (PubMed). Current and former IBiS students in blue.