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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: rigden dj. 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.
Molecular replacement using structure predictions from databases.
Simpkin AJ, Thomas JMH, Simkovic F, Keegan RM, Rigden DJ. Simpkin AJ, et al. Among authors: rigden dj. 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. Among authors: rigden dj. 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: rigden dj. 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.
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: rigden dj. Proteins. 2021 Dec;89(12):1687-1699. doi: 10.1002/prot.26171. Epub 2021 Jul 14. Proteins. 2021. PMID: 34218458
Evaluation of model refinement in CASP14.
Simpkin AJ, Sánchez Rodríguez F, Mesdaghi S, Kryshtafovych A, Rigden DJ. Simpkin AJ, et al. Among authors: rigden dj. Proteins. 2021 Dec;89(12):1852-1869. doi: 10.1002/prot.26185. Epub 2021 Jul 29. Proteins. 2021. PMID: 34288138 Free PMC article.
Assessing the utility of CASP14 models for molecular replacement.
Millán C, Keegan RM, Pereira J, Sammito MD, Simpkin AJ, McCoy AJ, Lupas AN, Hartmann MD, Rigden DJ, Read RJ. Millán C, et al. Among authors: rigden dj. Proteins. 2021 Dec;89(12):1752-1769. doi: 10.1002/prot.26214. Epub 2021 Aug 21. Proteins. 2021. PMID: 34387010 Free PMC article.
250 results