We are a team of scientists working at the intersection of chemistry, biology, physics, medicine, and computer science. Our goal is to accelerate biomedical discovery and materials innovation through the development and application of simulation and data science tools.
We have contributed new tools and knowledge in several topic areas:
- mechanisms of pH-responsive materials based on surfactant and polysaccharide;
- pH-dependent structure-dynamics-function relationships in enzymes;
- proton-coupled conformational allostery;
- pH-dependent binding free energy calculations;
- mechanisms of proton-coupled channels and transporters;
- covalent drug design.
Current aims include:
- development of constant pH molecular dynamics techniques;
- understanding proton-coupled ion and substrate transport across biological membrane;
- structure-based drug design targeting proteases and kinases;
- design of smart materials for medical and technological applications.