Proteins are molecular machines composed of complex, highly connected amino acid
networks. Their functional optimization requires the reorganization of these intramolecular …

Allosteric mechanisms are commonly employed regulatory tools used by proteins to
orchestrate complex biochemical processes and control communications in cells. The …

The construction and assembly of artificial allosteric protein switches into information and
energy processing networks connected to both biological and non-biological systems is a …

Directed protein evolution applies repeated rounds of genetic mutagenesis and phenotypic
screening and is often limited by experimental throughput. Through in silico prioritization of …

The stereoselectivity of enzymes plays a central role in asymmetric biocatalytic reactions, but
there remains a dearth of evolution-driven biochemistry studies investigating the …

A fundamental question in protein science is where allosteric hotspots–residues critical for
allosteric signaling–are located, and what properties differentiate them. We carried out deep …

In the current study, multiscale simulation approaches and dynamic network methods are
employed to examine the dynamic and energetic details of conformational landscapes and …

The pursuit of obtaining enzymes with high activity and stability remains a grail in enzyme
evolution due to the stability-activity trade-off. Here, we develop an isothermal …

Advances in personalized medicine and protein engineering require accurately predicting
outcomes of amino acid substitutions. Many algorithms correctly predict that evolutionarily …

Programmable intercellular signaling using components of naturally occurring quorum
sensing can allow for coordinated functions to be engineered in microbial consortia. LuxR …