Abstract The UNited RESidue (UNRES) force field was tested in the 14th Community Wide
Experiment on the Critical Assessment of Techniques for Protein Structure Prediction …

Molecular dynamics and kinetic Monte Carlo rely on models for energies of particular atomic
arrangements: the interatomic potential. These methods are entirely dependent on the …

Diffusion maps approximate the generator of Langevin dynamics from simulation data. They
afford a means of identifying the slowly evolving principal modes of high-dimensional …

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 …

The recent NEWCT-9P version of the coarse-grained UNRES force field for proteins, with
scale-consistent formulas for the local and correlation terms, has been tested in the CASP13 …

Many proteins in cells are capable of sensing and responding to piconewton-scale forces, a
regime in which conformational changes are small but significant for biological processes. In …

We investigate the theoretical foundations of the simulated tempering (ST) method and use
our findings to design an efficient accelerated sampling algorithm. Employing a large …

Recent developments in enhanced sampling methods showed that it is possible to
reconstruct ligand unbinding pathways with spatial and temporal resolution inaccessible to …