In the last century, small-molecule natural products were the main inspiration for most drug
discovery programs based either on high-throughput screening (HTS) or rational design …

Inhibition of protein–protein interactions (PPIs) represents a significant challenge because it
is unclear how they can be effectively and selectively targeted using small molecules …

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force
field is required. The Amber ff99SB force field improved protein secondary structure balance …

Many proteins exert their biological activities through small exposed surface regions called
epitopes that are folded peptides of well‐defined three‐dimensional structures. Short …

The Rosetta molecular modeling software package provides experimentally tested and
rapidly evolving tools for the 3D structure prediction and high-resolution design of proteins …

On planet Earth, water is everywhere: the majority of the surface is covered with it; it is a key
component of all life; its vapour and droplets fill the lower atmosphere; and even rocks …

Structure-based design of synthetic inhibitors of protein–protein interactions (PPIs) requires
adept molecular design and synthesis strategies as well as knowledge of targetable …

Mimics of α-helices on protein surfaces have emerged as powerful reagents for
antagonizing protein-protein interactions, which are difficult to target with small molecules …

Protein–protein interactions (PPIs) are implicated in the majority of cellular processes by
enabling and regulating the function of individual proteins. Thus, PPIs represent high-value …

Protein–protein interactions (PPIs) are key elements of several important biological
processes and have emerged as valuable targets in medicinal chemistry. Importantly …