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Flexible informatics for linking experimental data to mathematical models via DataRail
TLDR
We introduce DataRail, an open source MATLAB-based toolbox that stores experimental data in flexible multi-dimensional arrays, transforms arrays so as to maximize information content, and then constructs models using internal or external tools. Expand
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Quantifying the hydrophobic effect. 1. A computer simulation-molecular-thermodynamic model for the self-assembly of hydrophobic and amphiphilic solutes in aqueous solution.
Surfactant micellization and micellar solubilization in aqueous solution can be modeled using a molecular-thermodynamic (MT) theoretical approach; however, the implementation of MT theory requires anExpand
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Modeling counterion binding in ionic-nonionic and ionic-zwitterionic binary surfactant mixtures.
A predictive molecular-thermodynamic theory is developed to model the effect of counterion binding on micellar solution properties of binary surfactant mixtures of ionic and nonionic (orExpand
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Quantifying the hydrophobic effect. 2. A computer simulation-molecular-thermodynamic model for the micellization of nonionic surfactants in aqueous solution.
In this article, the validity and accuracy of the CS-MT model is evaluated by using it to model the micellization behavior of seven nonionic surfactants in aqueous solution. Detailed informationExpand
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Molecular-thermodynamic theory of micellization of multicomponent surfactant mixtures: 1. Conventional (pH-Insensitive) surfactants.
A molecular-thermodynamic (MT) theory was developed to model the micellization of mixtures containing an arbitrary number of conventional (pH-insensitive) surfactants. The theory was validated byExpand
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Titration of mixed micelles containing a pH-sensitive surfactant and conventional (pH-Insensitive) surfactants: a regular solution theory modeling approach.
We present a thermodynamic theory to model the hydrogen-ion titration of mixed micelles containing a pH-sensitive surfactant and any number of conventional (pH-insensitive) surfactants. InExpand
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Molecular-thermodynamic theory of micellization of multicomponent surfactant mixtures: 2. pH-sensitive surfactants.
In article 1 of this series, we developed a molecular-thermodynamic (MT) theory to model the micellization of mixtures containing an arbitrary number of conventional (pH-insensitive) surfactants. InExpand
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Molecular-thermodynamic theory of micellization of pH-sensitive surfactants.
A predictive, molecular-thermodynamic theory is developed to model the micellization of pH-sensitive surfactants. The theory combines a molecular-thermodynamic description of micellization in binaryExpand
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Association (micellization) and partitioning of aglycon triterpenoids.
Micellization and solution properties of the aglycon triterpenoids asiatic acid (AA) and madecassic acid (MA) were examined experimentally and in computational simulations. AA and MA belong to theExpand
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Molecular dynamics simulation and thermodynamic modeling of the self-assembly of the triterpenoids asiatic acid and madecassic acid in aqueous solution.
The self-assembly behavior of the triterpenoids asiatic acid (AA) and madecassic acid (MA), both widely studied bioactive phytochemicals that are similar in structure to bile salts, were investigatedExpand
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