We assess the progress in biomolecular modeling and simulation, focusing on structure
prediction and dynamics, by presenting the field's history, metrics for its rise in popularity …

The intrinsic dynamics of macromolecules is an essential property to relate the structure of
biomolecular systems with their function in the cell. In the field of ligand-receptor recognition …

The computational design of advanced materials based on surfactant self-assembly without
ever stepping foot in the laboratory is an important goal, but there are significant barriers to …

In this work, a new method for exploring conformational energy landscapes is described.
The method, called transition‐rapidly exploring random tree (T‐RRT), combines ideas from …

Predicting the structure of a protein from its amino acid sequence is a long-standing
unsolved problem in computational biology. Its solution would be of both fundamental and …

Cellulases from thermophiles are capable of cleaving sugar chains from cellulose efficiently
at high temperatures. The thermo-resistant Cel9A-68 cellulase possesses two important …

The integrin family of cell-adhesion receptors regulates cellular functions crucial to the
initiation, progression, and metastasis of solid tumors. In particular, integrin αvβ3 plays a key …

Computational protein structure prediction remains a challenging task in protein
bioinformatics. In the recent years, the importance of template‐based structure prediction is …

The prediction capabilities of atomistic simulations of peptides are hampered by different
difficulties, including the reliability of force fields, the treatment of the solvent or the adequate …

Protein misfolding and aggregation into insoluble amyloid deposits are often associated with
neurodegenerative disorders. In particular, the polyglutamine (polyQ) diseases are inherited …