2) Smart Metal Oxide Nanoparticles

Optimal procedures for reliable anti-cancer treatments involve the systematic delivery of nanoparticles, which spread through the circulatory system. The success of these procedures may largely depend on the NPs’ ability to self-adapting their physicochemical properties to overcome the different challenges facing at each stage on its way to the interior of a cancerous cell. The electrostatic, entropic, and surface interactions between nanoparticles, surrounding ions, and water molecules play a fundamental role in these systems' behavior and function. However, the molecular mechanisms governing these phenomena are still poorly understood. One of the significant limitations in procuring this understanding is the lack of appropriate computational tools.

To overcome these limitations, Dr. Marucho’s laboratory developed CSDFTS, a free, multi-platform, portable Java software, which provides experts and non-experts in the field an easy and efficient way to obtain an accurate molecular characterization of electrical and structural properties of aqueous electrolyte mixture solutions around both cylindrical- and spherical-like rigid nanoparticles under multiple conditions. This acknowledgment might provide a deeper understanding of metal oxide nanoparticles' extraordinary capability in adapting their physicochemical properties to their environment, remaining in circulation for prolonged periods, and actively targeting, approaching, associating with, and killing cancerous cells.

3) Biomolecular Electrostatic Interactions in Cells

Electrostatics plays a fundamental role in biological systems involving biomolecules in aqueous electrolyte solutions. They are critical because of their long-range influence on polar or charged molecules, including water, ions, and proteins. The Poisson–Boltzmann (PB) equation constitutes one of the most effective approaches to treat these electrostatic effects. In the early years of biomolecular electrostatic calculations, almost all scientists working in the field received specialized training that provided a detailed understanding of PB solvers' power and limitations. Nowadays, the methodology is becoming more accessible in terms of the availability of programs and required computational resources and validated in published results.

Dr. Marucho's laboratory developed MPBEC, a free, cross-platform, graphical user interface software that provides an easy and efficient way to perform biomolecular electrostatic calculations. MPBEC is able to characterize the mean electrostatic potential, the solvation free energy of molecules in solution, the free energy of association between biomolecules and ligands and its salt dependence, and the study of pH effects on these properties. These acknowledgement might provide a deeper understanding of the electrical interactions that are essential for elucidating how cells function, communicate and control their activities.