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Molecular Modeling for Artificial Metalloenzyme Design and Optimization.
Acc Chem Res. 2020 Apr 21;53(4):896-905. doi: 10.1021/acs.accounts.0c00031. Epub 2020 Apr 1.
Acc Chem Res. 2020.
PMID: 32233391
Review.
TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research.
Sydow D, Rodríguez-Guerra J, Kimber TB, Schaller D, Taylor CJ, Chen Y, Leja M, Misra S, Wichmann M, Ariamajd A, Volkamer A.
Sydow D, et al.
Nucleic Acids Res. 2022 Jul 5;50(W1):W753-W760. doi: 10.1093/nar/gkac267.
Nucleic Acids Res. 2022.
PMID: 35524571
Free PMC article.
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Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.
Streltsov VA, Luang S, Peisley A, Varghese JN, Ketudat Cairns JR, Fort S, Hijnen M, Tvaroška I, Ardá A, Jiménez-Barbero J, Alfonso-Prieto M, Rovira C, Mendoza F, Tiessler-Sala L, Sánchez-Aparicio JE, Rodríguez-Guerra J, Lluch JM, Maréchal JD, Masgrau L, Hrmova M.
Streltsov VA, et al.
Nat Commun. 2019 May 20;10(1):2222. doi: 10.1038/s41467-019-09691-z.
Nat Commun. 2019.
PMID: 31110237
Free PMC article.
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TALAIA: a 3D visual dictionary for protein structures.
Alemany-Chavarria M, Rodríguez-Guerra J, Maréchal JD.
Alemany-Chavarria M, et al.
Bioinformatics. 2023 Aug 1;39(8):btad476. doi: 10.1093/bioinformatics/btad476.
Bioinformatics. 2023.
PMID: 37549048
Free PMC article.
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