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Although specific catalysis is a key aspect of the model, used to define reaction rules, the focus is on energetics rather than kinetics.
We define "reaction potential" the electrostatic potential at a given point due to induced charges only: Φ R ( r ) = 1 4 π ε 0 ∑ i = 1 N h i a i r - r i (5).
Further necessities are the ability to apply rules and flexibly define reaction rate kinetics and constraints on nested species as well as species that are nested within others.
We define reaction kinetics using the common modular rate law, a generalised form of the reversible Michaelis-Menten kinetics that can be applied to any reaction stoichiometry [ 58].
Such deterministic reductions are frequently a basis for heuristic stochastic models in which non-elementary reaction functions are used to define reaction propensities.
ML-Rules shares also central features with the rule-based formalism React(C), which supports molecules with attribute values of any type and reaction constraints to flexibly define reaction rates [ 15].
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Neither RXN nor RD files can define reactions as equilibria or with unknown directionality, instead of starting materials going to a product.
Additionally, catalytic membranes can be used as a defined reaction zone.
Its detailed derivation and the assumptions involved are discussed in a general context that applies to all properly defined reaction progress variables.
The prediction accuracy of the algorithms on representative reactions of all six defined reaction types and the overall accuracy is shown in Fig. 3.
One unit (U) of phytase activity was defined as the concentration of inorganic phosphate, in μmol, released per min under the defined reaction conditions.
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