Colloquium

Abstract: Experiments only reveal a few of a protein’s structures with the atomic detail required to rationally engineer mutations and drugs. However, a protein actually has a vast landscape of uncharted conformations that present untapped opportunities for manipulating its function. My lab is developing simulation methods, called Markov state models (MSMs), that provide unprecedented access […]

Abstract: Each year vast international resources are wasted on irreproducible research. The scientific community has been slow to adopt standard software engineering practices, despite the increases in high-dimensional data, complexities of workflows, and computational environments. Here we show how scientific software applications can be created in a reproducible manner when simple design goals for reproducibility are […]