Wordom is a versatile, user‐friendly, and efficient program for manipulation and analysis of
molecular structures and dynamics. The following new analysis modules have been added …

Traditionally, the determination of phase diagrams has followed the inductive paradigm,
where experimental observations provide the phase boundaries in more or less detail and …

This report advances the hypothesis that multifunctional systems may be associated with
multifunnel potential and free energy landscapes, with particular focus on biomolecules. It …

Knowledge of the Free Energy Landscape topology is the essential key to understanding
many biochemical processes. The determination of the conformers of a protein and their …

Computational modeling can provide a wealth of insight into how energy flow in proteins
mediates protein function. Computational methods can also address fundamental questions …

The discrete path sampling method was used to investigate the folding of a three-stranded
antiparallel β-sheet peptide, Beta3s, described by an empirical potential and implicit solvent …

Molecular dynamics simulation of oligopeptide chains reveals configurational subdiffusion at
equilibrium extending from 10-12 to 10-8 s. Trap models, involving a random walk with a …

Molecular dynamics (MD) simulations provide essential information about the
thermodynamics and dynamics of proteins. To construct the free-energy surface from …

The Thomson problem, arrangement of identical charges on the surface of a sphere, has
found many applications in physics, chemistry and biology. Here, we show that the energy …

We have carried out a systematic study of the effects of field strength and quenched disorder
on the driven dynamics of square artificial spin ice. We construct a network representation of …