SimulateEnthalpy

SimulateEnthalpy[reaction]⟹enthalpyObject

computes the change in enthalpy of the given reaction between two nucleic acid oligomers with traditional Nearest Neighbor thermodynamic analysis.

SimulateEnthalpy[reactantAplusB]⟹enthalpyObject

finds the product of reaction from 'reactantA' + 'reactantB', then computes the change in enthalpy.

SimulateEnthalpy[reactantEquilibriumProduct]⟹enthalpyObject

infers the type of reaction from the given 'reactant' ⇌ 'product' state and computes the enthalpy for that reaction.

SimulateEnthalpy[reactionMechanism]⟹enthalpyObject

computes the enthalpy from the reaction in the given mechanism.

SimulateEnthalpy[oligomer]⟹enthalpyObject

considers the hybridization reaction between the given oligomer and its reverse complement.

SimulateEnthalpy[structure]⟹enthalpyObject

considers the melting reaction whereby all of the bonds in the given structure are melted.

Details

DNA Nearest Neighbor parameters from Object[Report, Literature, "id:kEJ9mqa1Jr7P"]: Allawi, Hatim T., and John SantaLucia. "Thermodynamics and NMR of internal GT mismatches in DNA." Biochemistry 36.34 (1997): 10581-10594.
RNA Nearest Neighbor parameters from Object[Report, Literature, "id:M8n3rxYAnNkm"]: Xia, Tianbing, et al. "Thermodynamic parameters for an expanded nearest-neighbor model for formation of RNA duplexes with Watson-Crick base pairs." Biochemistry 37.42 (1998): 14719-14735.
If given a nucleic acid sequence, strand, or sequence length, this function assumes a two-state binding between the provided sequence and a perfect reverse complement.
Given a structure, considers only the bonded regions of the structure.
Supported polymer types are DNA and RNA.
Untyped sequences or lengths default to DNA if there is ambiguity.
Enthalpy is independent of salt concentration, while entropy values for a given salt concentration. MonovalentSaltConcentration and DivalentSaltConcentration can be used to specify the concentration of monovalent salt (Na+, K+) and divalent salt (Mg2+) respectively. The entropy correction term is calculated as: 0.368*(Sequence Length - 1)*ln[(Na+) + 140*(Mg2+)] from Object[Report,Literature, "id:eGakld09nLXo"]: von Ahsen, et al. "Application of a Thermodynamic Nearest-Neighbor Model to Estimate Nucleic Acid Stability and Optimize Probe Design:Prediction of Melting Points of Multiple Mutations of Apolipoprotein B-3500 and Factor V with a Hybridization Probe Genotyping Assay on the LightCycler" Clinical Chemistry 45.12 (1999) 2094-2101.

Input

Output

General Options

Examples

Basic Examples (5)

Compute the enthalpy of a hybridization reaction between given strand and its reverse complement:

Find the product of DNA['GGACTGACGCGTTGA']+DNA['TCAACGCGTCAGTCC'], then compute the change in enthalpy:

Specify reaction from one structure to another:

Compute the enthalpy from a simple ReactionMechanism contains only one reaction:

Additional Examples (11)

Pull strand from given sample:

Pull strand from given model:

Given reaction model:

Given structure, computes enthalpy of all bonded regions:

Given a strand:

Given a typed sequence:

Compute the distribution of Enthalpy of all DNA 15-mer hybridization reactions with their reverse complements:

Given untyped length:

Structure with no bonds returns zero:

Can handle degenerate sequence:

Return enthalpy distribution instead of mean:

Options (6)

AlternativeParameterization (1)

Using AlternativeParameterization to specially useful if there is no thermo properties in the original polymer:

Polymer (1)

Specify polymer for untyped sequences:

ReactionType (1)

Given an object, specify if the strands should be hybridized or the structure melted:

Template (2)

The Options from a previous enthalpy simulation (object reference) can be used to preform an identical simulation on new oligomer:

The Options from a previous enthalpy simulation (object) can be used to preform an identical simulation on new oligomer:

ThermodynamicsModel (1)

Using ThermodynamicsModel to explicitly provide the thermodynamic parameters or to override the values taken from Thermodynamics field in the model oligomer: