Master’s Fellowship in Computer Simulation of Materials
Study solid polymer electrolytes for metal-anode batteries using molecular dynamics and density-functional theory. The project connects chemical structure with electrolyte properties to identify improved battery materials. This master’s fellowship is based at the Institute of Chemistry in Araraquara and requires full-time dedication. Applications remain open until 30 November 2026. Follow the investigator’s application instructions to submit a Lattes CV, transcript and brief cover letter. A relevant undergraduate degree must be completed by the beginning of the January 2027 academic term; prior simulation experience is helpful but not compulsory.
Non-regular behavior during the coalescence of liquid-like cellular aggregates
The fusion of cell aggregates widely exists during biological processes such as development, tissue regeneration, and tumor invasion. Cellular spheroids (spherical cell aggregates) are commonly used to study this phenomenon. In previous studies, with approximated assumptions and measurements, researchers found that the fusion of two spheroids with some cell type is similar to the coalescence of two liquid droplets. However, with more accurate measurements focusing on the overall shape evolution in this process, we find that even in the previously-regarded liquid-like regime, the fusion process of spheroids can be very different from regular liquid coalescence. We conduct numerical simulations using both standard particulate models and vertex models with both Molecular Dynamics and Brownian Dynamics. The simulation results show that the difference between spheroids and regular liquid droplets is caused by the microscopic overdamped dynamics of each cell rather than the topological cell-cell interactions in the vertex model. Our research reveals the necessity of a new continuum theory for “liquid” with microscopically overdamped components, such as cellular and colloidal systems. Detailed analysis of our simulation results of different system sizes provides the basis for developing the new theory.
“Unraveling Protein's Structural Dynamics: from Configurational Dynamics to Ensemble Switching Guides Functional Mesoscale Assemblies”
Evidence regarding protein structure and function manifest the imperative role that dynamics play in proteins, underlining reconsideration of the unanimated sequence-to-structure-to-function paradigm. Structural dynamics portray a heterogeneous energy landscape described by conformational ensembles where each structural representation can be responsible for unique functions or enable macromolecular assemblies. Using the human p27/Cdk2/Cyclin A ternary complex as an example, we highlight the vital role of intra- and intermolecular dynamics for target recognition, binding, and inhibition as a critical modulator of cell division. Rapidly sampling configurations is critical for the population of different conformational ensembles encoding functional roles. To garner this knowledge, we present how the integration of (sub)ensemble and single-molecule fluorescence spectroscopy with molecular dynamic simulations can characterize structural dynamics linking the heterogeneous ensembles to function. The incorporation of dynamics into the sequence-to-structure-to-function paradigm promises to assist in tackling various challenges, including understanding the formation and regulation of mesoscale assemblies inside cells.