Lista de obras -

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2007

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

artículo científico publicado en 2003

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

artículo científico publicado en 2008

Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance

artículo científico publicado en 2017

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

artículo científico publicado en 2006

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

artículo científico publicado en 2014

Bayesian inference of metabolic kinetics from genome-scale multiomics data

artículo científico publicado en 2019

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

artículo científico publicado en 2002

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 ⬇️

artículo científico publicado el 27 de abril de 2011

Cellular arrays for large-scale analysis of transcription factor activity

artículo científico publicado en 2011

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

artículo científico publicado en 2015

Collective effects of multiple chiral selectors on enantioselective adsorption.

artículo científico publicado en 2009

Computational Tools for Guided Discovery and Engineering of Metabolic Pathways ⬇️

artículo científico publicado el 1 de enero de 2013

Computational discovery of biochemical routes to specialty chemicals

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

artículo científico publicado en 2014

Computational framework for predictive biodegradation

artículo científico publicado en 2009

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

artículo científico publicado el 1 de marzo de 2011

Contra-thermodynamic behavior in intermolecular hydrogen transfer of alkylperoxy radicals

artículo científico publicado en 2007

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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

Distance and angular holonomic constraints in molecular simulations

artículo científico publicado en 2010

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

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado el 17 de noviembre de 2010

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

artículo científico publicado en 2017

Efficient searching and annotation of metabolic networks using chemical similarity

artículo científico publicado en 2014

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

artículo científico publicado en 2010

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

artículo científico publicado en 2003

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.

artículo científico publicado en 2015

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

artículo científico publicado en 2009

Exploring De Novo metabolic pathways from pyruvate to propionic acid

artículo científico publicado en 2016

Exploring the diversity of complex metabolic networks.

artículo científico publicado en 2004

Genome-scale thermodynamic analysis of Escherichia coli metabolism

artículo científico publicado en 2005

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

artículo científico publicado en 2007

Group contribution method for thermodynamic analysis of complex metabolic networks

artículo científico publicado en 2008

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

artículo científico publicado en 2014

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

artículo científico publicado en 2021

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado el 23 de agosto de 2010

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

artículo científico publicado en 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

artículo científico publicado en 2015

Many-body optimization using an ab initio monte carlo method

artículo científico publicado en 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.

artículo científico publicado en 2004

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 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.

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2013

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

artículo científico publicado en 2005

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 ⬇️

artículo científico publicado el 24 de marzo de 2011

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

artículo científico publicado el 15 de febrero de 2012

Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation

artículo científico publicado en 2017

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

artículo científico publicado en 2005

Thermochemical Property Estimation of Hydrogenated Silicon Clusters ⬇️

artículo científico publicado el 26 de julio de 2011

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

artículo científico publicado en 2009

Thermodynamic analysis of biodegradation pathways

artículo científico publicado en 2009

Thermodynamics-based metabolic flux analysis

artículo científico publicado en 2006

Unraveling reaction pathways and specifying reaction kinetics for complex systems.

artículo científico

Unraveling the reactions that unravel cellulose.

artículo científico publicado en 2012

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

scientific article published on 01 June 2016

Lista de obras de

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

A Robust Strategy for Sustainable Organic Chemicals Utilizing Bioprivileged Molecules

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

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

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

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

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

Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance

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

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

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

Bayesian inference of metabolic kinetics from genome-scale multiomics data

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

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 ⬇️

Cellular arrays for large-scale analysis of transcription factor activity

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

Collective effects of multiple chiral selectors on enantioselective adsorption.

Computational Tools for Guided Discovery and Engineering of Metabolic Pathways ⬇️

Computational discovery of biochemical routes to specialty chemicals

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

Computational framework for predictive biodegradation

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

Contra-thermodynamic behavior in intermolecular hydrogen transfer of alkylperoxy radicals

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

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

Distance and angular holonomic constraints in molecular simulations

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

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

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

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

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

Efficient searching and annotation of metabolic networks using chemical similarity

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

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

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

Evaluating enzymatic synthesis of small molecule drugs.

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

Exploring De Novo metabolic pathways from pyruvate to propionic acid

Exploring the diversity of complex metabolic networks.

Genome-scale thermodynamic analysis of Escherichia coli metabolism

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

Group contribution method for thermodynamic analysis of complex metabolic networks

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

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

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

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

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

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

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

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

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

Many-body optimization using an ab initio monte carlo method

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

Metabolic networks: enzyme function and metabolite structure.

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

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

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

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

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

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

Rate-Based Construction of Kinetic Models for Complex Systems

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

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

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

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

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

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

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

Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation

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

Thermochemical Property Estimation of Hydrogenated Silicon Clusters ⬇️

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

Thermodynamic analysis of biodegradation pathways

Thermodynamics-based metabolic flux analysis

Unraveling reaction pathways and specifying reaction kinetics for complex systems.

Unraveling the reactions that unravel cellulose.

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