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Page 1
Generation of crystal structures using known crystal structures as analogues.
Cole JC, Groom CR, Read MG, Giangreco I, McCabe P, Reilly AM, Shields GP. Cole JC, et al. Among authors: reilly am. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):530-41. doi: 10.1107/S2052520616006533. Epub 2016 Jul 16. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27484374 Free PMC article.
Report on the sixth blind test of organic crystal structure prediction methods.
Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR. Reilly AM, et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27484368 Free PMC article.
Sixth blind test of organic crystal-structure prediction methods.
Groom CR, Reilly AM. Groom CR, et al. Among authors: reilly am. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2014 Aug;70(Pt 4):776-7. doi: 10.1107/S2052520614015923. Epub 2014 Jul 31. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2014. PMID: 25080257
Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones.
Bibelayi D, Lundemba AS, Allen FH, Galek PT, Pradon J, Reilly AM, Groom CR, Yav ZG. Bibelayi D, et al. Among authors: reilly am. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 1;72(Pt 3):317-25. doi: 10.1107/S2052520616003644. Epub 2016 May 13. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27240763
The integration of solid-form informatics into solid-form selection.
Feeder N, Pidcock E, Reilly AM, Sadiq G, Doherty CL, Back KR, Meenan P, Docherty R. Feeder N, et al. Among authors: reilly am. J Pharm Pharmacol. 2015 Jun;67(6):857-68. doi: 10.1111/jphp.12394. Epub 2015 Apr 18. J Pharm Pharmacol. 2015. PMID: 25891945
56 results