Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

Predictive methods for the computational design of proteins search for amino acid
sequences adopting desired structures that perform specific functions. Typically, design …

Modeling the impact of amino acid mutations on protein-protein interaction plays a crucial
role in protein engineering and drug design. In this study, we develop GeoPPI, a novel …

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

Computationally modeling changes in binding free energies upon mutation (interface ΔΔ G)
allows large-scale prediction and perturbation of protein–protein interactions. Additionally …

Steroidal C7β alcohols and their respective esters have shown significant promise as
neuroprotective and anti‐inflammatory agents to treat chronic neuronal damage like stroke …

Antibodies (Abs) are a crucial component of the immune system and are often used as
diagnostic and therapeutic agents. The need for high‐affinity and high‐specificity antibodies …

Sensing and responding to signals is a fundamental ability of living systems, but despite
substantial progress in the computational design of new protein structures, there is no …

The formation of protein-protein complexes is essential for proteins to perform their
physiological functions in the cell. Mutations that prevent the proper formation of the correct …

From exponentially large numbers of possible sequences, protein design seeks to identify
the properties of those that fold to predetermined structures and have targeted structural and …