Highlights•Fundamental flaws in computing protein stability will be difficult to
overcome.•Very stable idealized proteins have been designed by optimizing many factors at …

The inherent antigen cross-reactivity of the T cell receptor (TCR) is balanced by high
specificity. Surprisingly, TCR specificity often manifests in ways not easily interpreted from …

Protonation states of ionizable protein residues modulate many essential biological
processes. For correct modeling and understanding of these processes, it is crucial to …

Multisubunit RNA polymerase (RNAP) mechanisms present challenges for current
computational techniques because of their large size, complications of simulating nucleic …

Cancer can be viewed as a set of different diseases with distinctions based on tissue origin,
driver mutations, and genetic signatures. Accordingly, each of these distinctions have been …

Seven-transmembrane receptors (7TMRs) have evolved in prokaryotes and eukaryotes over
hundreds of millions of years. Comparative structural analysis suggests that these receptors …

Xeroderma pigmentosum variant (XP‐V) is a rare genetic disease, characterized by some
sunlight sensitivity and predisposition to cutaneous malignancies. We described clinical and …

The ability to finely control the structure of protein folds is an important prerequisite to
functional protein design. The TIM barrel fold is an important target for these efforts as it is …

To probe the microscopic mechanisms that govern the titration behavior of buried ionizable
groups, microsecond explicit solvent molecular dynamics simulations are carried out for …

Electrostatic interactions between the positively and negatively charged amino acids in
proteins play an important role in macromolecular stability, binding, and recognition …