In the early 2000s, Tawfik presented his 'New View'on enzyme evolution, highlighting the
role of conformational plasticity in expanding the functional diversity of limited repertoires of …

Deep-learning methods have revolutionized protein structure prediction and design but are
presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …

Regulated cell death is a fate of cells in (patho) physiological conditions during which
extrinsic or intrinsic signals or redox equilibrium pathways following infection, cellular stress …

The availability of natural protein sequences synergized with generative AI provides new
paradigms to engineer enzymes. Although active enzyme variants with numerous mutations …

This study presents the polarizable quantum mechanics/molecular mechanics (QM/MM)
embedding of the state-averaged complete active space self-consistent field (SA-CASSCF) …

NanoLuc, a superior β-barrel fold luciferase, was engineered 10 years ago but the nature of
its catalysis remains puzzling. Here experimental and computational techniques are …

Haloalkane dehalogenase (HLD) enzymes employ an SN2 nucleophilic substitution
mechanism to erase halogen substituents in diverse organohalogen compounds. Subfamily …

Gaussia luciferase (GLuc) is one of the most luminescent luciferases known and is widely
used as a reporter in biochemistry and cell biology. During catalysis, GLuc undergoes …

Bioluminescence (BL) generated by luciferase-coelenterazine (CTZ) reactions is broadly
employed as an optical readout in bioassays and in vivo molecular imaging. In this study, we …

Bioluminescence, the ability of living organisms to emit visible light, is an important
ecological feature for many marine species. To fulfil the ecological role (defence, offence, or …