In RT6, we develop novel computational protocols to study the structure and dynamics of macromolecules and their interactions with membranes and interfaces.
Biological functions are the result of a complex interplay through a dynamic network of crowded macromolecules and hold the key to revolutionizing energy sustainability. Intriguingly, large-scale, slow biological events that occur on micrometer and millisecond scales are triggered and regulated by local, fast biochemical events like ligand binding or enzymatic reactions occurring on nanometer and pico/nanosecond scales—for example, as in G protein-coupled receptor signalling cascades.
To model such complex systems and extract information relevant to experiment, we draw on the tools of RT1–RT4. In particular, we will go beyond the current description of biological membranes as a periodic lipid bilayer made up of a few chemical components.
As part of RT6, we plan to:
- address bacterial antimicrobial resistance, one of the biggest threats to public health
- study membrane polymorphism under different conditions at vastly different time and length scales
- develop protocols for an atomistic description of molecular interactions that trigger biological function
- develop a mesoscale description of molecular phenomena that generate macroscopic responses
- investigate biointeractions of nanomaterials
- provide computational protocols to complement data from experimental facilities