Second-Shell Residues Contribute to Catalysis by Predominately Preorganizing the Apo State in PafA - PubMed

Harnessing generative AI to decode enzyme catalysis and evolution for enhanced engineering.

Xie WJ, Warshel A. Xie WJ, et al. Natl Sci Rev. 2023 Dec 28;10(12):nwad331. doi: 10.1093/nsr/nwad331. eCollection 2023 Dec. Natl Sci Rev. 2023. PMID: 38299119 Free PMC article. Review.

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

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Harnessing Generative AI to Decode Enzyme Catalysis and Evolution for Enhanced Engineering.