Less than a decade ago, it was shown that bromodomains, acetyl lysine 'reader'modules
found in proteins with varied functions, were highly tractable small-molecule targets. This is …

Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

Bromodomains (BRDs) are conserved protein interaction modules which recognize (read)
acetyl-lysine modifications, however their role (s) in regulating cellular states and their …

The fundamental importance of water molecules at drug–protein interfaces is now widely
recognised and a significant feature in structure-based drug design. Experimental methods …

Free energy calculations are rapidly becoming indispensable in structure-enabled drug
discovery programs. As new methods, force fields, and implementations are developed …

The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is
becoming increasingly routine in structure-based drug discovery. Most FEP packages use …

As regulators of transcription, epigenetic proteins that interpret post-translational
modifications to N-terminal histone tails are essential for maintaining cellular homeostasis …

Water often plays a key role in protein structure, molecular recognition, and mediating
protein–ligand interactions. Thus, free energy calculations must adequately sample water …

Conspectus Inhibitor discovery for protein–protein interactions has proven difficult due to the
large protein surface areas and dynamic interfaces involved. This is particularly the case …

Chemical probes for epigenetic proteins are essential tools for dissecting the molecular
mechanisms for gene regulation and therapeutic development. The bromodomain and extra …