Group & Collaborators

Nanofibers play an important role in the design of intelligent textiles and filtering devices, such as medical masks. Many properties of those fibers have been studied from a coarse/bulk perspective reaching micrometer scale. However, the rich functionalities of those nanofibers require control at smaller scales in the range of a few nanometers. It turns out that some physical properties like elasticity of those fibers are very sensitive to ambient conditions (measured by using an Atomic Force Microscope-AFM), like humidity, which has been shown to be crucial in cases where the propagation of diseases may depend on the use of masks alone. More

Since the outbreak of the 2019 coronavirus and the fast spread of the disease around the globe, a rapid and very well-coordinated scientific research machinery has been put in place all over the world. However, only a few early-stage scientific efforts at the molecular level have been dedicated to study the interaction virus-substrate, like glasses, plastics, metals, textiles, etc. Potentially, functionalized substrates (e.g. charged) could deactivate and/or immobilize corona viruses. In order to fight against the spreading of the virus via substrates, we need to determine the molecular weaknesses in the adsorption processes that involve the CoV2 proteins belonging to the S1 structure.  More

The 3D strcutural prediction capacity in all biomolecules, like proteins and nucleic acids has drastically advanced in the recent years. However, there are several topological aspects that are unclear in those machine-driven methods, for instance, which topological defects are embedded in the model? and how do they scale?

Together with Dr. Mariana Koeber (Nanomol-ICMAB) and Prof. Olga Conde (U. of Cantabria), we have started the nanoML4Med project, focused on three main objectives: (i) Consolidation of the experimental Database; (ii) Development of highly efficient multisacle models for the simulation of nanocarriers; (iii) Implementation of ML/DL methods for the quantitative structure-activity relationships. Finally, the predictions of our model will be experimentally validated. The funding of this project comes from CSIC-Momentum programme "Develop your Digital Talent"

Viruses are plenty and ubiquitous in different forms of life, most often viewed from a theoretical picture as hetero-macromolecular structures, including two categories non-enveloped and enveloped ones. In particular, corona viruses consist of two essential parts: the capsid/membrane assembly and external spike proteins. One common infection mechanism involves the binding of the spike proteins onto all possible material surfaces. Indirect transmission, which can be reduced by knowing the electrostatic interactions those spikes may have with commonly used surfaces. more

RNA is a functionally rich molecule with multilevel, hierarchical structures and complex dynamics in the presence of different substrates[1]. Much remains to be elucidated in terms of the RNA conformations and specific molecular interactions that modulate its adsorption to lipid membranes. Lipid nanoparticles (LNPs) are particularly promising as mRNA delivery medium due to their remarkable ability to transport genetic material to targeted cells. Yet, the design of LNPs remains challenging, owing to poorly understood mechanisms and factors that modulate RNA and LNP adsorption to membranous substrates.more