Group & Collaborators
PhD Students
Willy Menacho
Modeling mechanical properties of hygroscopic polymeric nanofibers
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
Former projects
Antonio Bosch F.
Multiscale Molecular Simulations of Adsorption of the Spike Protein S1 onto Substrates with Manifold Polarities
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
Apply to Join us!
Reach out, to this e-mail horacio.guzman@uam.es
Visiting PhD Students and Post-docs
Marc Domingo Cabases
Whole corona spike protein electrostatics onto surfaces
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
Iván Felsztyna
RNA fragment adsorption onto membranous surfaces
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
Alumni
M.Sc. Ian Addison-Smith graduated with honors with his thesis "Quantitative electrostatic force tomography for virus capsids in interaction with an approaching nanoscale probe"
B.Sc. Carlos Caballero, graduated with an extraordinary Thesis on "Van der Waals interactions between non-enveloped viruses and adsorption onto corrugated substrates"
B.Sc. Ana Lucía Gómez Polo, graduated at the UMSA with the project "Simulations of RNA dimensions and its dependence on virus mutations"
Current and former collaborators
Prof. Rudolf Podgornik, School of Physical Sciences and Kavli Institute for Theoretical Sciences | CAS Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, China
Prof. Rubén Perez, Department of Theoretical Condensed Matter, Autonomous University of Madrid, Madrid, Spain
Prof. Kurt Kremer, Polymer Theory, Max Planck Institute for Polymer Research, Mainz, Germany
Prof. Joseph L. Baker, Associate Professor of Chemistry at TCNJ, USA
Prof. Ricardo Garcia, Forcetool Group, Instituto de Ciencia de Materiales de Madrid, CSIC, Spain
Prof. Mai Suan Li, Institute of Physics PAS, Warsaw
Dr. M. Kanduč, Department of Theoretical Physics of the Jožef Stefan Institute, Ljubljana, Slovenia
Dr. M. Ramirez Ávila, Instituto de Investigaciones Físicas, Universidad Mayor de San Andres, La Paz, Bolivia
Dr. Markus Rampp, Max Planck Computing and Data Facility, Garching, Germany
Dr. Sergio Pantano, Biomolecular Simulations Laboratory, Pasteur Institute, Montevideo, Uruguay
Dr. Christopher Cooper, Departamento de Ingeniería Mecánica, Universidad Técnica Federico Santa María, Valparaíso, Chile
Dr. Simón Poblete, Instituto de Ciencias Físicas y Matemáticas, Universidad Austral de Chile, Valdivia, Chile
Dr. Hideki Kobayashi, Theory Research Interest Group, Department of Chemistry, University of Cambridge, England
Dr. Christopher Junghans, Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, USA
Dr. Torsten Stuehn, HPC algorithm development, Max Planck Institute for Polymer Research, Mainz, Germany