Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …

The prediction of protein three-dimensional structure from amino acid sequence has been a
grand challenge problem in computational biophysics for decades, owing to its intrinsic …

AlphaFold has burst into our lives. A powerful algorithm that underscores the strength of
biological sequence data and artificial intelligence (AI). AlphaFold has appended projects …

Artificial intelligence (AI) and machine learning (ML) represent significant advancements in
computing, building on technologies that humanity has developed over millions of years …

A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …

Quantitative magnetic resonance imaging (qMRI) goes beyond conventional MRI, which
aims primarily at local image contrast. It provides specific physical parameters related to the …

Abstract Protein Structure Prediction is a central topic in Structural Bioinformatics. Since
the'60s statistical methods, followed by increasingly complex Machine Learning and recently …

The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …