The biological functions of proteins are governed by their three-dimensional fold. Protein
folding, maintenance of proteome integrity, and protein homeostasis (proteostasis) critically …

It has long been axiomatic that a protein's structure determines its function. Intrinsically
disordered proteins (IDPs) and disordered protein regions (IDRs) defy this structure …

A longstanding question in molecular biology is the extent to which the behavior of
macromolecules observed in vitro accurately reflects their behavior in vivo. A number of …

We review the effects of molecular crowding on solute diffusion in solution and in cellular
aqueous compartments and membranes. Anomalous diffusion, in which mean squared …

We develop a detailed description of protein translational and rotational diffusion in
concentrated solution on the basis of all-atom molecular dynamics simulations in explicit …

The effects of crowding in biological environments on biomolecular structure, dynamics, and
function remain not well understood. Computer simulations of atomistic models of …

In this review, we present nanofluidic phenomena, particularly as they relate to applications
involving analysis of biomolecules within nanofabricated devices. The relevant length scales …

Formation of protein–ligand complexes causes various changes in both the receptor and the
ligand. This review focuses on changes in pK and protonation states of ionizable groups that …

We present a new method to analyze molecular and Brownian dynamics simulations of
activated processes based on the concept of mean first-passage times. The new method …

The OPEP coarse-grained protein model has been applied to a wide range of applications
since its first release 15 years ago. The model, which combines energetic and structural …