Kinetic Simulation Algorithm Ontology
نویسندگان
چکیده
منابع مشابه
Software for Kinetic Process Simulation (RESEARCH NOTE)
The relationship between velocity of chemical reactions with activities or concentrations of their reactants, temperature and pressure and the mechanisms through which the reactions proceed are of interest to many scientists and engineers. The purpose of this article is to introduce a computer software that is developed for calculation, classification and collection of such data. The applicatio...
متن کاملOntology-Based Task Simulation
Information services assist people in their decision-making during the performance of certain tasks. In order to determine if a data source, which commits to a given ontology, can be employed for a service, the service provider needs to evaluate its usability and utility for the decision-making process. We propose to do this by simulating with the ontologies the tasks to be supported by the ser...
متن کاملSimulation of stochastic kinetic models.
A growing realization of the importance of stochasticity in cell and molecular processes has stimulated the need for statistical models that incorporate intrinsic (and extrinsic) variability. In this chapter we consider stochastic kinetic models of reaction networks leading to a Markov jump process representation of a system of interest. Traditionally, the stochastic model is characterized by a...
متن کاملEfficient kinetic Monte Carlo simulation
This paper concerns Kinetic Monte Carlo (KMC) algorithms that have a singleevent execution time independent of the system size. Two methods are presented— one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia-Norman-Cannon algorithm. The resulting algorithms apply to models with rates that are determine...
متن کاملKinetic distance and kinetic maps from molecular dynamics simulation.
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly interconverting states. Here, we build upon diffusion map theory and define a kinetic distance metric for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approx...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nature Precedings
سال: 2011
ISSN: 1756-0357
DOI: 10.1038/npre.2011.6330.1