The poly-l-proline type II (PPII) helix in recent years has emerged clearly as a structural class
not only of fibrillar proteins (in collagen, PPII is a dominant conformation) but also of the …

It is increasingly appreciated that the rates at which drugs associate with and dissociate from
receptors—the binding kinetics—directly impact drug efficacy and safety. The molecular …

How drugs bind to their receptors—from initial association, through drug entry into the
binding pocket, to adoption of the final bound conformation, or “pose”—has remained …

The understanding of protein–ligand binding is of critical importance for biomedical
research, yet the process itself has been very difficult to study because of its intrinsically …

Despite the biological importance of protein–protein complexes, determining their structures
and association mechanisms remains an outstanding challenge. Here, we report the results …

Peptides mediate up to 40% of known protein–protein interactions in higher eukaryotes and
play an important role in cellular signaling. However, it is challenging to simulate both …

Molecular dynamics simulations have a prominent role in biophysics and drug discovery
due to the atomistic information they provide on the structure, energetics and dynamics of …

Water structure has an essential role in biological assembly. Hydrophobic dewetting has
been documented as a general mechanism for the assembly of hydrophobic surfaces; …

Fragment-based drug discovery has led to six approved drugs, but the small sizes of the
chemical fragments used in such methods typically result in only weak interactions between …

Self-binding peptides (SBPs) represent a novel biomolecular phenomenon spanning
between folding and binding, where a short peptide segment within a monomeric protein …