Marcelo Marucho, Ph.D.
Office: AET 3.374
Phone: (210) 458-7862
Areas of Specialization
» Chemical physics
» Polymer physics
Ph.D. in Physics; National University of La Plata
M.S. in Physics; University of Buenos Aires
Our research focuses on the development and application of new statistical mechanical theories and computational approaches combined with simulation techniques to describe physical phenomena in a broad range of applications relevant to chemistry, physics, biology and engineering. The areas of interest include the study of the molecular mechanisms governing ligand-receptor affinities and molecular recognition for elucidating the structure, function, and physiological roles of: 1) biomolecules immersed in aqueous environments; 2) ion diffusion and selectivity through realistic models of biological ion channel proteins; 3) nanoparticles interacting with surfaces (membranes); and 4) drug delivery therapies and aggregation of highly charged macroions.
CSDFTS is an exclusive UTSA licensed software developed by Dr. Marucho's group for research and teaching purposes only. It uses iterative algorithms to numerically solve approximate Classical Solvation Density Functional Theories developed by Dr. Marucho's research group. These theories are specially designed to describe macroions immersed in aqueous electrolyte mixture solutions. It calculates structural and thermodynamics properties of electrical double layers (EDLs). These theories extend the capabilities of conventional (mean-field) approaches by accounting for electrostatic ion correlations, size asymmetry and excluded volume effects. The solver provides a compromise between accuracy and computational cost, eliminating the extremely high computational demands of full atomistic simulation calculations without losing important structural features of complex EDLs.
CSDFTS is potentially useful for studying macroions with spherical and cylindrical shapes. Some interesting applications include the study of a variety of rod-like peptides including fragments of DNAs and RNAs, F-Actins, microtubules and nanochannels, as well as rigid spherical proteins, nanoparticles, and cavities. CSDFTS can be also used to study EDLs on flat surfaces. Another important feature of the CSDFTS is that it is capable of describing mixtures of an arbitrary number of mono and multivalent asymmetric ions as well as spherical solvent molecules at realistic densities and sizes.
CSDFTS emphasizes both advanced technological and ease to use features. The CSDFTS package includes a useful Graphical User Interface (GUI) application providing an easy and efficient way to generate input files without using text editors. This graphical interface is carefully designed to avoid typos and errors in setting input data and to guide the user in choosing appropriate values for each of the required parameters. For visualization and analysis purposes, this code also generates plots providing graphical representations of the desired solutions. This code was tested over most of operating systems including Linux, Mac, and Windows. The software can be obtained upon request.
Click here for a list of publications.