The ability to design customized proteins to perform specific tasks is of great interest. We are
particularly interested in the design of sensitive and specific small molecule ligand‐binding …

Engineering specific interactions between proteins and small molecules is extremely useful
for biological studies, as these interactions are essential for molecular recognition …

Computational design of protein–ligand interfaces finds optimal amino acid sequences
within a small-molecule binding site of a protein for tight binding of a specific small molecule …

PocketOptimizer is a computational method to design protein binding pockets that has been
recently developed. Starting from a protein structure an existing small molecule binding …

Protein binding to small molecules is fundamental to many biological processes, yet it
remains challenging to predictively design this functionality de novo. Current state-of-the-art …

Many biological activities originate from interactions between small-molecule ligands and
their protein targets. A detailed structural and physico-chemical characterization of these …

The ability to design novel small-molecule binding sites in proteins is a stringent test of our
understanding of the principles of molecular recognition, and would have many practical …

Interactions between small molecules and proteins play critical roles in regulating and
facilitating diverse biological functions, yet our ability to accurately re-engineer the specificity …

Computational protein design relies on several approximations, including the use of fixed
backbones and rotamers, to reduce protein design to a computationally tractable problem …

Given the importance of protein–protein interactions for nearly all biological processes, the
design of protein affinity reagents for use in research, diagnosis or therapy is an important …