Results 21 to 30 of about 669,188 (305)

Linear stability analysis of chemical mechanism, Listanalchem: A tool for the search of spontaneous mirror symmetry breaking

MethodsX, 2023
Homochirality, the phenomenon by which one of two virtually identical (non-superimposable mirror images) compounds is favored over the other in the chemistry of life, has been regarded as a requisite for the emergence of all living things on earth ...
Elkin Cruz, Andrés Montoya, Jesús Ágreda   +2 more
doaj   +1 more source

The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic

The Astrophysical Journal Supplement Series, 2023
The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present ...
Lorenzo Tinacci, Simón Ferrada-Chamorro, Cecilia Ceccarelli, Stefano Pantaleone, Daniela Ascenzi, Andrea Maranzana, Nadia Balucani, Piero Ugliengo   +7 more
doaj   +1 more source

Piecewise Linear and Boolean Models of Chemical Reaction Networks [PDF]

Bulletin of Mathematical Biology, 2014
This is an extension of previous work arXiv:1201 ...
Veliz-Cuba, Alan, Kumar, Ajit, Josić, Krešimir   +2 more
openaire   +4 more sources

Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges [PDF]

Space Science Reviews, 2010
Accepted for publication in Space Science ...
Wakelam, Valentine, Smith, I. W. M., Herbst, E., Troe, J., Geppert, W., Linnartz, H., Oberg, K., Roueff, E., Agúndez, M., Pernot, P., Cuppen, H. M., Loison, J. -C., Talbi, D.   +12 more
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Model discrimination of chemical reaction networks by linearization [PDF]

Proceedings of the 2010 American Control Conference, 2010
Systems biologists are often faced with competing models for a given experimental system. Performing experiments can be time-consuming and expensive. Therefore, a method for designing experiments that, with high probability, discriminate between competing models is desired.
D Georgiev, M Fazel, E Klavins
openaire   +1 more source

Autonomous kinetic modeling of biomass pyrolysis using chemical reaction neural networks [PDF]

Combustion and Flame, 2022
Modeling the burning processes of biomass such as wood, grass, and crops is crucial for the modeling and prediction of wildland and urban fire behavior. Despite its importance, the burning of solid fuels remains poorly understood, which can be partly attributed to the unknown chemical kinetics of most solid fuels.
Weiqi Ji, Franz Richter, Michael J. Gollner, Sili Deng   +3 more
openaire   +2 more sources

Mathematical Methods for Modeling Chemical Reaction Networks [PDF]

, 2016
AbstractCancer’s cellular behavior is driven by alterations in the processes that cells use to sense and respond to diverse stimuli. Underlying these processes are a series of chemical processes (enzyme-substrate, protein-protein, etc.). Here we introduce a set of mathematical techniques for describing and characterizing these processes.
Carden Jr-PSOC Me, Justin, Pantea, Casian, Craciun, Gheorge, Machiraju, Raghu, Mallick PSOC Membe, Parag   +4 more
openaire   +1 more source

Modeling Chemical Reaction Networks Using Neural Ordinary Differential Equations [PDF]

Journal of Chemical Information and Modeling
In chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordinary differential equations systems is derived from an empirical model of the reaction network, it may be incomplete.
Anna C. M. Thöni, William E. Robinson, Yoram Bachrach, Wilhelm T. S. Huck, Tal Kachman   +4 more
openaire   +4 more sources

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems [PDF]

The Journal of Chemical Physics, 2017
Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded.
Stefanie Winkelmann, Christof Schütte
openaire   +2 more sources

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits [PDF]

Journal of Chemical Information and Modeling, 2020
The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions. In particular, in many cases, the most likely synthesis pathway cannot be applied due to additional constraints ...
Mikolaj Sacha, Mikolaj Blaz, Piotr Byrski, Pawel Wlodarczyk-Pruszynski, Stanislaw Jastrzebski   +4 more
semanticscholar   +1 more source