Conformational memory in single-molecule dynamics has attracted recent attention and, in
particular, has been invoked as a possible explanation of some of the intriguing properties of …

Molecular dynamics is a powerful tool that has been long used for the simulation of
biomolecules. It complements experiments, by providing detailed information about …

Transition paths are brief excursions taken by molecules when they cross barriers
separating stable molecular conformations. When observed in single-molecule experiments …

The accurate and efficient calculation of protein-protein binding affinities is an essential
component in antibody and antigen design and optimization, and in computer modeling of …

Protein dynamics are typically captured well by rate equations that predict exponential
decays for two-state reactions. Here, we describe a remarkable exception. The electron …

Transition paths refer to the time taken by molecules to cross a barrier separating two
molecular conformations. In this work, we study how memory, as well as inertial contribution …

Many proteins are disordered under physiological conditions. How efficiently they can
search for their cellular targets and how fast they can fold upon target binding is determined …

Intracellular transport of organelles is fundamental to cell function and health. The mounting
evidence suggests that this transport is in fact anomalous. However, the reasons for the …

Internal motions play an essential role in the biological functions of proteins and have been
the subject of numerous theoretical and spectroscopic studies. Such complex environments …

Biased and accelerated molecular simulations (BAMS) are widely used tools to observe
relevant molecular phenomena occurring on time scales inaccessible to standard molecular …