With the advent of X-ray free-electron lasers (XFELs), new, high-throughput serial
crystallography techniques for macromolecular structure determination have emerged …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

The dynamics of proteins are crucial for understanding their mechanisms. However,
computationally predicting protein dynamic information has proven challenging. Here, we …

The enzyme soybean lipoxygenase (SLO) provides a prototype for deep tunneling
mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray …

Molecular recognition is central to all biological processes. For the past 50 years,
Koshland's' induced fit'hypothesis has been the textbook explanation for molecular …

Research of a past decade and a half leaves no doubt that complete understanding of
protein functionality requires close consideration of the fact that many functional proteins do …

Metaphors, generalizations and unifications are natural and desirable ingredients of the
evolution of scientific theories and concepts. Physics, in particular, obviously walks along …

Recent experiments, advances in theory, and analogies to other complex systems such as
glasses and spin glasses yield insight into protein dynamics. The basis of the understanding …

The dynamics of a folded globular protein (bovine pancreatic trypsin inhibitor) have been
studied by solving the equations of motion for the atoms with an empirical potential energy …

Because proteins are central to cellular function, researchers have sought to uncover the
secrets of how these complex macromolecules execute such a fascinating variety of …