Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

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 …

Computational modeling of biological systems is challenging because of the multitude of
spatial and temporal scales involved. Replacing atomistic detail with lower resolution …

A new version of the coarse-grained (CG) SIRAH force field for proteins has been
developed. Modifications to bonded and non-bonded interactions on the existing molecular …

Modeling of macromolecular structures and interactions represents an important challenge
for computational biology, involving different time and length scales. However, this task can …

The different combinations of molecular dynamics simulations with coarse-grained
representations have acquired considerable popularity among the scientific community …

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 …

The analysis of evolutionary amino acid correlations has recently attracted a surge of
renewed interest, also due to their successful use in de novo protein native structure …

Proteins are fascinating supramolecular structures, which are able to recognize ligands
transforming binding information into chemical signals. They can transfer information across …

It is not yet straightforward to expand the time scale of molecular dynamics simulations in
spite of recent progress in high-performance computing since time series of atomic motion …