Publications associées à Reaction progress kinetic analysis

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Jérôme Waser, Aleksandra Radenovic, Beat Fierz, Nathan Cyprien Arsène Ronceray, Wei Cai, Xingyu Liu

Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C2-Trp C–H ...

2023

Generative machine learning produces kinetic models that accurately characterize intracellular metabolic states

Vassily Hatzimanikatis, Ljubisa Miskovic, Michaël Roger Germain Moret

Large omics datasets are nowadays routinely generated to provide insights into cellular processes. Nevertheless, making sense of omics data and determining intracellular metabolic states remains challenging. Kinetic models of metabolism are crucial for int ...

2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Melville2023

Kinetic Network Modeling of the Catalytic Upgrading of Biomass's Acetate Fraction to Aromatics

Jeremy Luterbacher, Jher Hau Yeap, Bartosz Rozmyslowicz, Ahmed Mohamed Ibrahim Elkhaiary

The acetate fraction is the fourth most abundant fraction by weight in many plant species and can be easily extracted as acetic acid in high yields. We have previously shown that acetic acid obtained from steam pretreated beech wood could be upgraded in a ...

Washington2023

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pierre Gönczy, Niccolo Banterle

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

NATURE PORTFOLIO2023

Observed Kinetics of Enterovirus Inactivation by Free Chlorine Are Host Cell-Dependent

Tamar Kohn, Shannon Christa David, Shotaro Torii, Federica Cariti

Virucidal efficacies of disinfectants are typically assessed by infectivity assay utilizing a single type of host cell. Enteroviruses infect multiple host cells via various entry routes, and each entry route may be impaired differently by a given disinfect ...

2023

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - Part 2: Shine on you, crazy peroxide

César Pulgarin, Stefanos Giannakis, Ling Feng

In this second part of the development of a mechanistic kinetic model of the solar inactivation of E. coli enhanced with hydrogen peroxide, we evaluate the mechanisms based on photonic inactivation and integrate them into the kinetic model of the dark proc ...

ELSEVIER SCIENCE SA2022

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - part 1: The dark side of peroxide

César Pulgarin, Stefanos Giannakis, Ling Feng

The present bi-partite work describes the development and validation of a mechanistic kinetic model of SODIS E. coli inactivation, enhanced with H2O2. In this first part, the mechanism of the baseline dark phenomena is modelled. A mechanistic model involvi ...

ELSEVIER SCIENCE SA2022

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Reaction progress kinetic analysis

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Generative machine learning produces kinetic models that accurately characterize intracellular metabolic states

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Kinetic Network Modeling of the Catalytic Upgrading of Biomass's Acetate Fraction to Aromatics

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Observed Kinetics of Enterovirus Inactivation by Free Chlorine Are Host Cell-Dependent

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - Part 2: Shine on you, crazy peroxide

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - part 1: The dark side of peroxide

Assessing the value of kinetic results from biochemical methane potential tests: Reproducibility from a large inter-laboratory study

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Chattez avec Graph Search

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Kinetic Network Modeling of the Catalytic Upgrading of Biomass's Acetate Fraction to Aromatics

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Generative machine learning produces kinetic models that accurately characterize intracellular metabolic states

Observed Kinetics of Enterovirus Inactivation by Free Chlorine Are Host Cell-Dependent

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - Part 2: Shine on you, crazy peroxide

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - part 1: The dark side of peroxide

Assessing the value of kinetic results from biochemical methane potential tests: Reproducibility from a large inter-laboratory study