Title: Coarse-graining the Finer Structure of Macromolecular Interactions: from Electrostatic and Mechanical Properties to Next-gen Nanocarriers
When: Thursday, August 1, 2024, 12:00
Place: Department of Theoretical Condensed Matter Physics, Faculty of Sciences, Module 5, Seminar Room (5th Floor)
Speaker: Horacio V. Guzman, Facultad de Ciencias, Universidad Autónoma de Madrid.
Electrostatic and mechanical interactions are crucial for the assembly, disassembly and stability of nanocarriers immersed in biological environments. At the molecular scale, elucidating the organization and structure of e.g. proteinaceous viral capsids in response to interactions with biological or inanimate(material) substrates is a major challenge in biomacromolecular research. Numerous coarse-grained (CG) and enhance-sampling models have been introduced to alleviate those issues. Those methods are generally known as ¨multiscale¨, which can be useful to represent biological and bio-material systems with less degrees-of-freedom, and hence tackle particular questions about diverse physical phenomenologies, like adsorption, mechanical deformation, electrostatic interactions in variational environments (different salinities or pH), among many others. In this talk, I will present recent in-house [1] developments of multiscale methods for the interfaces between proteins with material surfaces and RNA interacting with proteins/membranes. The first part is an example of the characterization of hydrophobic and hydrophilic interactions through simplified self-assembled bilayers. The second focuses on models that provide deeper electrostatic and mechanical insights of the RNA-capsid shell interaction and assembly process. Aiming to learn from those viruses and use them as guidelines for the next-generation efficient drug nanocarriers. I will also briefly present our newest projects and discuss prospects and challenges in these research avenues. In particular, the use of PVA as a biomimetic material for constructing SAMs and possible applications in cell-guidance. [1] https://tinyurl.com/goCompModeling
