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

We present a method for determining the free-energy dependence on a selected number of
collective variables using an adaptive bias. The formalism provides a unified description …

Molecular dynamics (MD) simulations have become an important tool for characterizing
mechanisms underlying complex processes, interpreting experimental measurements, and …

Metadynamics is a widely used and successful method for reconstructing the free‐energy
surface of complex systems as a function of a small number of suitably chosen collective …

The deposition of highly ordered fibrillar-type aggregates into inclusion bodies is a hallmark
of neurodegenerative diseases such as Parkinson’s disease. The high stability of such …

The aryl hydrocarbon receptor (AHR) is a ligand-dependent transcription factor that mediates
a broad spectrum of (patho)physiological processes in response to numerous substances …

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 …

We propose a new approach for the umbrella sampling method in molecular dynamics
simulations of complex systems. An accelerated sampling of the slow degrees of freedom is …

The problem of extracting temperature and emissivity information from thermal infrared
multispectral radiance data is of great importance in remote sensing applications. The Earth …

… Based on molecular simulations using both coarse-grained and atomistic models combined
with co-evolutionary sequence analysis, Alessandro Barducci reported on an evolutionarily …