Path Sampling

Path sampling approaches provide techniques to extend the effective timescale accessible to molecular simulations, while still retaining the highest levels of resolution in time and space. This allows us to study important problems in biological chemistry, such as protein conformational changes (often associated with cancer), drug binding and unbinding (to design more effective medicines), protein aggregation (important for understanding Alzheimer’s), as well as problems in materials science, such as crystallization.

My work includes both methodological development of path sampling tools and application of those tools to problems in biological chemistry and materials science.

• What is Path Sampling?
• Multiple interface set transition interface sampling
• Simulating the Watson-Crick/Hoogsteen conformational change in DNA