The computational de novo protein design is increasingly applied to address a number of
key challenges in biomedicine and biological engineering. Successes in expanding …

The study of molecular evolution at the level of protein-coding genes often entails comparing
large datasets of sequences to infer their evolutionary relationships. Despite the importance …

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

Correlations between sequence evolution and structural dynamics are of utmost importance
in understanding the molecular mechanisms of function and their evolution. We have …

Abstract The interface of protein structural biology, protein biophysics, molecular evolution,
and molecular population genetics forms the foundations for a mechanistic understanding of …

Protein catalysis requires the atomic-level orchestration of side chains, substrates and
cofactors, and yet the ability to design a small-molecule-binding protein entirely from first …

The influenza virus polymerase is central to influenza virus evolution. Adaptive mutations
within the polymerase are often a prerequisite for efficient spread of novel animal-derived …

Noncovalent binding interactions between proteins are the central physicochemical
phenomenon underlying biological signaling and functional control on the molecular level …

We report the effect of conformational dynamics on the fluctuations of electric fields in the
active site of the enzyme ketosteroid isomerase (KSI). While KSI is considered to be a rigid …

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