Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …

There is increasing evidence that protein dynamics and conformational changes can play an
important role in modulating biological function. As a result, experimental and computational …

Cyclic peptides (CPs) are promising candidates for drugs, chemical biology tools, and self-
assembling nanomaterials. However, the development of reliable and accurate …

Macrocyclic peptides are highly promising as inhibitors of protein–protein interactions. While
many bond-forming reactions can be used to make cyclic peptides, most have limitations …

The Nrf2 transcription factor is a master regulator of the cellular response to oxidative stress,
and Keap1 is its primary negative regulator. Activating Nrf2 by inhibiting the Nrf2–Keap1 …

Protein phase separation can help explain the formation of many nonmembranous
organelles. However, we know little about its ability to change in evolution. Here we studied …

Molecular dynamics (MD) simulations are an exceedingly and increasingly potent tool for
molecular behavior prediction and analysis. However, the enormous wealth of data …

Cyclic peptides are a promising class of molecules that can be used to target specific protein–
protein interactions. A computational method to accurately predict their structures would …

Receptor-selective peptides are widely used as smart carriers for specific tumor-targeted
delivery. A remarkable example is the cyclic nonapeptide i RGD (CRGDKPGDC, 1) that …