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Physical Simulations

Collection of functions for simulating thermodynamic or kinetic properties for chemical reactions and oligonucleotides.

Thermodynamics & Kinetics

    SimulateEquilibrium -- Performs simulation of the equilibrium state from the chemical reactions with given initial conditions.
    SimulateKinetics -- Performs simulation of the chemical reactions with given initial conditions and duration and returns the trajectory of concentrations of reaction components against time.
    SimulateFreeEnergy -- Computes the Gibbs free energy from the chemical reactions, and from the hybridization or melting reactions of oligonucleotides.
    SimulateEquilibriumConstant -- Computes the equilibrium constant from the chemical reactions.

Oligonucleotides

    SimulateEnthalpy -- Computes the change in enthalpy of the given reaction between two oligonucleotides with traditional Nearest Neighbor thermodynamic analysis.
    SimulateEntropy -- Computes the change in entropy of the given reaction between two oligonucleotides with traditional Nearest Neighbor thermodynamic analysis.
    SimulateFreeEnergy -- Computes the free energy of the given reaction between two oligonucleotides at the specified concentration with traditional Nearest Neighbor thermodynamic analysis.
    SimulateEquilibriumConstant -- Computes the equilibrium constant of the given reaction between two oligonucleotides at the specified concentration with traditional Nearest Neighbor thermodynamic analysis.
    SimulateFolding -- Predicts potential secondary structures of the given oligonucleotides.
    SimulateHybridization -- Predicts potential hybridized structures from multiple given oligonucleotides.
    SimulateReactivity -- Generates a putative reaction mechanism that describes the hybridization behavior of the system of nucleic acids or adds reaction rates to known reaction types from the given nucleic acid reaction.
    SimulateEquilibrium -- Performs simulation of the equilibrium state from the oligonucleotides reactions with given initial conditions.
    SimulateKinetics -- Performs simulation of the oligonucleotides reactions with given initial conditions and duration and returns the trajectory of concentrations of reaction components against time.
    SimulateMeltingCurve -- Performs simulation of the melting reactions from given oligonucleotides and returns the trajectory of concentrations of oligonucleotide species against temperature.
    SimulateMeltingTemperature -- Computes the melting temperature of the given reaction between two oligonucleotides at the specified concentration with traditional Nearest Neighbor thermodynamic analysis.
    SimulateProbeSelection -- Simulates which probe sequence would most faithfully bind to the target sequence, with any folding or self-pairing of the probe or target sequence taken into account.

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