ComplexMixtures
A package to study the structure of solutions formed by solutes and solvents of complex molecular shapes.
Documentation:
The documentation is available at: http://m3g.iqm.unicamp.br/ComplexMixtures
Overview
ComplexMixtures is a package to study the solute and solvent interactions of mixtures of molecules of complex shape. Conventional radial distribution functions are not appropriate to represent the structure of a solvent around a solute with many atoms, and a variable, nonspherical shape.
Typical solutes of complex shape are proteins, nucleic acids, and polymers in general. Smaller molecules like lipids, carbohydrates, etc, are also complex enough such that representing the structure of the solution of those molecules with distribution functions is not trivial.
MinimumDistance Distribution Functions (MDDFs) are a very general and practical way to represent solutesolvent interactions for molecules with arbitrarily complex sizes and geometries. Briefly, instead of computing the density distribution function of a particular atom or the centerofmass of the molecules, one computes the distribution function of the minimumdistance between any solute and solvent atoms. This provides a size and shapeindependent distribution which is very natural to interpret in terms of molecular interactions.
Minimumdistance distribution function and its decomposition into molecular groups. 
Additionally, the MDDFs can be decomposed into contributions of each type of atom (or groups of atoms) of the solute and solvent molecules, such that the profiles of the distributions can be interpreted in terms of the chemical nature of the species involved in the interactions at each distance.
Finally, as with radial distribution functions, MDDFs can be used to compute KirkwoodBuff integrals to connect the accumulation or depletion of the solvents components to thermodynamic properties, like protein structural stability, solubility, and others.
Density map of a solvent in the vicinity of each protein residue. 
References

L. Martínez, ComplexMixtures.jl: Understanding the solutesolvent interactions of molecules of complex shapes. To be published, 2021.

L. Martínez, S. Shimizu, Molecular interpretation of preferential interactions in protein solvation: a solventshell perspective by means of minimumdistance distribution functions. J. Chem. Theor. Comp. 13, 6358–6372, 2017. [Full Text]
Additional resources
Please go to http://m3g.iqm.unicamp.br to find additional resources publications associated with this project.