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Page 1
Predicted models and CCP4.
Simpkin AJ, Caballero I, McNicholas S, Stevenson K, Jiménez E, Sánchez Rodríguez F, Fando M, Uski V, Ballard C, Chojnowski G, Lebedev A, Krissinel E, Usón I, Rigden DJ, Keegan RM. Simpkin AJ, et al. Acta Crystallogr D Struct Biol. 2023 Sep 1;79(Pt 9):806-819. doi: 10.1107/S2059798323006289. Epub 2023 Aug 17. Acta Crystallogr D Struct Biol. 2023. PMID: 37594303 Free PMC article.
Recent developments in MrBUMP: better search-model preparation, graphical interaction with search models, and solution improvement and assessment.
Keegan RM, McNicholas SJ, Thomas JMH, Simpkin AJ, Simkovic F, Uski V, Ballard CC, Winn MD, Wilson KS, Rigden DJ. Keegan RM, et al. Among authors: simpkin aj. Acta Crystallogr D Struct Biol. 2018 Mar 1;74(Pt 3):167-182. doi: 10.1107/S2059798318003455. Epub 2018 Mar 6. Acta Crystallogr D Struct Biol. 2018. PMID: 29533225 Free PMC article.
SIMBAD: a sequence-independent molecular-replacement pipeline.
Simpkin AJ, Simkovic F, Thomas JMH, Savko M, Lebedev A, Uski V, Ballard C, Wojdyr M, Wu R, Sanishvili R, Xu Y, Lisa MN, Buschiazzo A, Shepard W, Rigden DJ, Keegan RM. Simpkin AJ, et al. Acta Crystallogr D Struct Biol. 2018 Jul 1;74(Pt 7):595-605. doi: 10.1107/S2059798318005752. Epub 2018 Jun 8. Acta Crystallogr D Struct Biol. 2018. PMID: 29968670 Free PMC article.
Molecular replacement using structure predictions from databases.
Simpkin AJ, Thomas JMH, Simkovic F, Keegan RM, Rigden DJ. Simpkin AJ, et al. Acta Crystallogr D Struct Biol. 2019 Dec 1;75(Pt 12):1051-1062. doi: 10.1107/S2059798319013962. Epub 2019 Nov 19. Acta Crystallogr D Struct Biol. 2019. PMID: 31793899 Free PMC article.
Using Phaser and ensembles to improve the performance of SIMBAD.
Simpkin AJ, Simkovic F, Thomas JMH, Savko M, Lebedev A, Uski V, Ballard CC, Wojdyr M, Shepard W, Rigden DJ, Keegan RM. Simpkin AJ, et al. Acta Crystallogr D Struct Biol. 2020 Jan 1;76(Pt 1):1-8. doi: 10.1107/S2059798319015031. Epub 2020 Jan 1. Acta Crystallogr D Struct Biol. 2020. PMID: 31909738 Free PMC article.
Helical ensembles outperform ideal helices in molecular replacement.
Sánchez Rodríguez F, Simpkin AJ, Davies OR, Keegan RM, Rigden DJ. Sánchez Rodríguez F, et al. Among authors: simpkin aj. Acta Crystallogr D Struct Biol. 2020 Oct 1;76(Pt 10):962-970. doi: 10.1107/S205979832001133X. Epub 2020 Sep 16. Acta Crystallogr D Struct Biol. 2020. PMID: 33021498 Free PMC article.
[No title available]
[No authors listed] [No authors listed] PMID: 33508078
High-accuracy protein structure prediction in CASP14.
Pereira J, Simpkin AJ, Hartmann MD, Rigden DJ, Keegan RM, Lupas AN. Pereira J, et al. Among authors: simpkin aj. Proteins. 2021 Dec;89(12):1687-1699. doi: 10.1002/prot.26171. Epub 2021 Jul 14. Proteins. 2021. PMID: 34218458
89 results