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List of works by Linda J. Broadbelt

A Review on Lignin Liquefaction: Advanced Characterization of Structure and Microkinetic Modeling

scientific article published on 30 December 2019

A Robust Strategy for Sustainable Organic Chemicals Utilizing Bioprivileged Molecules

scientific article published on 09 April 2019

A comparison between functional frequency and metabolic flows framed by biogeochemical cycles in metagenomes: The case of “El Coquito” hot spring located at Colombia's national Nevados park

article

A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate

scientific article published on 05 July 2011

A genome-scale metabolic reconstruction for Escherichia coli K-12 MG1655 that accounts for 1260 ORFs and thermodynamic information

scientific article (publication date: 2007)

Ab initio stochastic optimization of conformational and many-body degrees of freedom

scientific article published in November 2003

Ab initio study of acrylate polymerization reactions: methyl methacrylate and methyl acrylate propagation

scientific article

Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance

scientific article

Analysis of Metabolic Functionality and Thermodynamic Feasibility of a Metagenomic Sample from “El Coquito” Hot Spring

article

Analysis of the maximum theoretical yield for the synthesis of erythromycin precursors in Escherichia coli

scientific article published in November 2006

Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study

scientific article published on December 2014

Bayesian inference of metabolic kinetics from genome-scale multiomics data

scientific article published on 04 November 2019

BioMOL: a computer-assisted biological modeling tool for complex chemical mixtures and biological processes at the molecular level

scientific article

Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory ⬇️

scientific article published on April 27, 2011

Cellular arrays for large-scale analysis of transcription factor activity

scientific article published on February 2011

Characterizing and predicting carboxylic acid reductase activity for diversifying bioaldehyde production.

scientific article

Collective effects of multiple chiral selectors on enantioselective adsorption.

scientific article published in September 2009

Computational Tools for Guided Discovery and Engineering of Metabolic Pathways ⬇️

scientific article published on January 1, 2013

Computational discovery of biochemical routes to specialty chemicals

Computational evaluation of factors governing catalytic 2-keto acid decarboxylation.

scientific article

Computational framework for predictive biodegradation

scientific article

Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids ⬇️

scientific article published on 01 March 2011

Contra-thermodynamic behavior in intermolecular hydrogen transfer of alkylperoxy radicals

scientific article published in September 2007

DFT study of deNO(x) reactions in the gas phase: mimicking the reaction mechanism over BaNaY zeolites.

scientific article

Discovery and analysis of novel metabolic pathways for the biosynthesis of industrial chemicals: 3-hydroxypropanoate

scientific article published in June 2010

Distance and angular holonomic constraints in molecular simulations

scientific article published on July 2010

Dynamic genome-scale cell-specific metabolic models reveal novel inter-cellular and intra-cellular metabolic communications during ovarian follicle development.

scientific article published on 10 June 2019

Dynamic transcription factor activity networks in response to independently altered mechanical and adhesive microenvironmental cues

scientific article published on 29 July 2016

Dynamic transcription factor activity profiling in 2D and 3D cell cultures

scientific article

Dynamic, Large-Scale Profiling of Transcription Factor Activity from Live Cells in 3D Culture ⬇️

scientific article published on November 17, 2010

Effect of Pressure on Pyrolysis of Milled Wood Lignin and Acid-Washed Hybrid Poplar Wood

scientific article published on 4 August 2017

Efficient searching and annotation of metabolic networks using chemical similarity

scientific article

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks

scientific article published on 24 May 2010

Encoding of polycyclic Si-containing molecules for determining species uniqueness in automated mechanism generation

scientific article

Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers

scientific article published on 21 March 2012

Evaluating enzymatic synthesis of small molecule drugs.

scientific article published on 4 December 2015

Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of transition state group additivity database

scientific article published on 01 October 2009

Exploring De Novo metabolic pathways from pyruvate to propionic acid

scientific article published on 28 January 2016

Exploring the diversity of complex metabolic networks.

scientific article published on 21 December 2004

Genome-scale thermodynamic analysis of Escherichia coli metabolism

scientific article

Glass transition and alpha -relaxation dynamics of thin films of labeled polystyrene

scientific article published on 29 June 2007

Group contribution method for thermodynamic analysis of complex metabolic networks

scientific article published on August 2008

How sugars pucker: electronic structure calculations map the kinetic landscape of five biologically paramount monosaccharides and their implications for enzymatic catalysis.

scientific article

Identification of Known and Novel Monomers for Poly(hydroxyurethanes) from Biobased Materials

scientific article

In silico feasibility of novel biodegradation pathways for 1,2,4-trichlorobenzene.

scientific article

Is catenation beneficial for hydrogen storage in metal-organic frameworks?

scientific article published in August 2008

Kinetic and mechanistic studies of proline-mediated direct intermolecular aldol reactions

scientific article

Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis ⬇️

scientific article published on August 23, 2010

Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity

scientific article published on 01 June 2010

Ligands, Receptors, and Transcription Factors that Mediate Inter-Cellular and Intra-Cellular Communication during Ovarian Follicle Development

scientific article published on 14 January 2020

Limitations in the Synthesis of High Molecular Weight Polymers via Nitroxide-Mediated Controlled Radical Polymerization: Modeling Studies

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

scientific article (publication date: 2015)

Many-body optimization using an ab initio monte carlo method

scientific article published on 01 January 2003

Metabolic kinetic modeling provides insight into complex biological questions, but hurdles remain

scientific article published on 07 March 2019

Metabolic networks: enzyme function and metabolite structure.

scientific article

Microarray analysis identifies COMP as the most differentially regulated transcript throughout in vitro follicle growth

scientific article published on 30 January 2013

Model polymer nanocomposites provide an understanding of confinement effects in real nanocomposites

scientific article published on 18 March 2007

Modeling the evolution of crosslinked and extractable material in an oil-based paint model system

scientific article published on 25 April 2018

Noncontact catalysis: Initiation of selective ethylbenzene oxidation by Au cluster-facilitated cyclooctene epoxidation

scientific article published on 31 January 2020

Physical Aging of Ultrathin Polymer Films above and below the Bulk Glass Transition Temperature:  Effects of Attractive vs Neutral Polymer−Substrate Interactions Measured by Fluorescence

scientific article

Quantum chemical investigation of low-temperature intramolecular hydrogen transfer reactions of hydrocarbons

scientific article published in September 2006

Rate-Based Construction of Kinetic Models for Complex Systems

article

Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8.

scientific article published on 18 October 2011

Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks

scientific article published on 11 July 2008

Sodium ion interactions with aqueous glucose: insights from quantum mechanics, molecular dynamics, and experiment.

scientific article

Structural relaxation of polymer glasses at surfaces, interfaces, and in between

scientific article

Synthesis and characterization of MCM-41-supported Ba2SiO4 base catalyst

article published in 2003

The Role of Multifunctional Kinetics during Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6 ⬇️

scientific article published on March 24, 2011

The impact of adhesion peptides within hydrogels on the phenotype and signaling of normal and cancerous mammary epithelial cells ⬇️

scientific article published on February 15, 2012

Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation

scientific article published in 2017

Theoretical considerations and computational analysis of the complexity in polyketide synthesis pathways.

scientific article published on July 2005

Thermochemical Property Estimation of Hydrogenated Silicon Clusters ⬇️

scientific article published on July 26, 2011

Thermochemistry of radicals and molecules relevant to atmospheric chemistry: determination of group additivity values using G3//B3LYP theory

scientific article published on 01 April 2009

Thermodynamic analysis of biodegradation pathways

scientific article

Thermodynamics-based metabolic flux analysis

scientific article published on 15 December 2006

Unraveling reaction pathways and specifying reaction kinetics for complex systems.

scientific article published on 13 January 2012

Unraveling the reactions that unravel cellulose.

scientific article published on 22 June 2012

Who's on base? Revealing the catalytic mechanism of inverting family 6 glycoside hydrolases

scientific article published on 01 June 2016

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