Many biological processes result from the effect of mechanical forces on macromolecular
structures and on their interactions. In particular, the cell shape, motion, and differentiation …

The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …

Tip-links in the inner ear convey force from sound and trigger mechanotransduction. Here,
we present evidence that tip-links (collectively as heterotetrameric complexes of cadherins) …

This issue of JCP highlights both developments in and applications of classical molecular
simulation in 67 articles. A recent issue of JCP focused on electronic structure software …

In this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic
positions in two different states of a biomolecule produces a good reaction coordinate …

Determining the optimal number and identity of structural clusters from an ensemble of
molecular configurations continues to be a challenge. Recent structural clustering methods …

Many proteins in living cells are subject to mechanical forces, which can be generated
internally by molecular machines, or externally, eg, by pressure gradients. In general, these …

Protein–ligand interactions are crucial for a wide range of physiological processes. Many
cellular functions result in these non-covalent “bonds” being mechanically strained, and this …

Single-point mutations are pivotal in molecular zoology, shaping functions and influencing
genetic diversity and evolution. Here we study three such genetic variants of a mechano …

Small mechanical forces play important functional roles in many crucial cellular processes,
including in the dynamic behavior of the cytoskeleton and in the regulation of osmotic …