After my physics degree in 2006 (University of Vigo, Spain), I was fascinated in the thermodynamics of critical phenomena, presenting my PhD. in 2010 entitled “Asymmetric critical behavior in liquid-liquid transitions: Scaling formulation and experiments” which was awarded with a special mention by the University of Vigo. During the PhD., I collaborated with remarkable theoreticians such as the Profs. M. Anisimov, J. Sengers and Michael E. Fisher (University of Maryland, USA) and a research stage with the Prof. W. Schröer (Bremen Universität, Germany). From 2010 to 2011, I began with computer simulations at the University of Vigo tackling the solid-fluid-vapor phase equilibria of CO2. In 2012, I moved to University of Porto (Portugal) to continue my research performing All-Atom (AA-MD) and coarse-grained (CG-MD) simulations to study the synthesis of nano porous materials. In that stage, I collaborated with Profs. Peter Monson and Scott Auerbach (University of Massachusetts, USA) in a research stage to implement silica reactions in CG-MD simulations.

In the last years, I focused on developing novel computer model frameworks. I developed a novel AA-MD model for layered double hydroxide materials (LDH) complete immersed in water (never attained before). Conversely to previous computer models, this model resembled the natural exchange between molecules inside the LDH and those that are in the solution, mimicking the real experimental process. In addition, I performed a new computer approach using Monte Carlo (MC) simulations (RASPA code) to provide insight into the adsorption and selectivity of diverse metal organic materials (MOF). The novelty consisted of simulating defects and deformations that can occur during the experimental synthesis of MOFs. Thus, a deformation was created from the ideal unit cell by displacing the organic linkers from their ideal structure with the aim to assess the impact that it has on the adsorption/selectivity properties observed in experiments as happens in ethane/ethylene mixtures. In that stage, I collaborated with reputed experimentalists such as Prof. Christian Serre (École Normale supérieure Paris) and Moises Pinto (Universidade Nova de Lisboa). Meanwhile, I continued with my previous studies on silica-based modelling porous materials in which I co-supervised project financed by the Portuguese government called “SILVIA Modeling the synthesis to develop an unprecedented computer model to include silica polymerisation yielding a reactive CG-MD model so-called “Sticky MARTINI”. I also participated in another project as a collaborator “DataCor - Smart Data to Design Corrosion Inhibitors” aimed a computer model database to connect LDH properties with their anticorrosion applications. In 2018, I joined Prof. Dr. João Coutinho’s group (University of Aveiro) to create and lead a computer modelling division devoted to the characterisation of extraction/purification processes. I successfully developed a novel CG-MD model for Pluronic aqueous solutions in close contact with experimentalists. This model was able to overcome the limitations shown by previous literature attempts, mainly based in ad hoc models, and focused on narrow purposes. The Pluronic CG-MD model allowed to analyze the impact of adding different compounds such as ionic liquids (ILs) besides shedding light into some unknown questions of cloud point temperature experiments performed in our laboratory. I have been developed novel CG-MD frameworks, involving diverse amphiphilic compounds used in extraction/purification processes, which allowed a deep analysis of different surfactant and micellar solutions for trapping biomolecules, evaluating the effect of pH, temperature, and concentration.

In 2024, I focused on the development of CG-MD frameworks to tackle interactions between drugs and micellar solutions of copolymers used in medical treatments to address interactions amongst archetypical antitumoral drugs, their nano carriers and biological membranes. The main aim is building a broad CG-MD simulation database that includes a wide number of nonionic block copolymers (mainly Pluronic) micelles as drug nanocarriers since are being successfully applied in medical treatments due to their highly biocompatibility. I am interested in theragnostic techniques which includes simultaneously therapy (loaded drugs) and diagnosis (loaded dyes) used in cancer treatments. CG-MD simulations can disclose physico-chemical and structural aspects behind early drug leaks (which induces toxicity and cell apoptosis) and multidrug resistance (MDR). Thereby, a reliable computer model can resemble experimental approaches to evaluate the impact of the surrounded conditions on drug/dye load/transport/release efficiencies and find ways to avoid undesired early drug releases and MDR issues. 

I am also interested in the prediction of secondary structures of polypeptides and proteins in aqueous solution. I am currently performing AA-MD simulations of short peptides derived from zwitterionic single α-helices (SAHs) formed by non-aromatic lysine (LYS) and glutamic (GLU) acids that are UV-active and luminescent near-UV wavelengths in solution. AA-MD simulations are being performed to analyse the impact of the number of LYS and GLU groups and their mutual arrangement in the formation of secondary structures that can yield important features for medical applications and in the pharmaceutical industry. Additionally, I am characterising the structure of water around fluoresce proteins and how impact the emission/absorption processes.