Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

The interactions of intrinsically disordered proteins (IDPs) with their molecular targets are
essential for the regulation of many cellular processes. IDPs can perform their functions …

Trans/cis isomerization of Xaa-Pro bonds is key for the structure and function of several
enzymes. In recent years, numerous versatile peptidic catalysts have been developed that …

Peptide bonds in protein structures are mainly found in trans conformation with a torsion
angle ω close to 180°. Only a very low proportion is observed in cis conformation with ω …

RDL receptors are GABA-activated inhibitory Cys-loop receptors found throughout the insect
CNS. They are a key target for insecticides. Here, we characterize the GABA binding site in …

Pentameric ligand-gated ion channels (pLGICs) of the Cys-loop superfamily are important
neuroreceptors that mediate fast synaptic transmission. They are activated by the binding of …

Aided by efforts to improve their speed and efficiency, molecular dynamics (MD) simulations
provide an increasingly powerful tool to study the structure–function relationship of …

The computer simulation of many molecular processes is complicated by long timescales
caused by rare transitions between long-lived states. Here, we propose a new approach to …