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Page 1
Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures.
J Chem Theory Comput. 2015 Apr 14;11(4):1957-69. doi: 10.1021/ct500621v.
J Chem Theory Comput. 2015.
PMID: 26574397
Free article.
Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction.
Karamertzanis PG, Kazantsev AV, Issa N, Welch GW, Adjiman CS, Pantelides CC, Price SL.
Karamertzanis PG, et al. Among authors: kazantsev av.
J Chem Theory Comput. 2009 May 12;5(5):1432-48. doi: 10.1021/ct8004326.
J Chem Theory Comput. 2009.
PMID: 26609729
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General computational algorithms for ab initio crystal structure prediction for organic molecules.
Pantelides CC, Adjiman CS, Kazantsev AV.
Pantelides CC, et al. Among authors: kazantsev av.
Top Curr Chem. 2014;345:25-58. doi: 10.1007/128_2013_497.
Top Curr Chem. 2014.
PMID: 24500330
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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PT, Day GM, Cruz-Cabeza AJ.
Kazantsev AV, et al.
Int J Pharm. 2011 Oct 14;418(2):168-78. doi: 10.1016/j.ijpharm.2011.03.058. Epub 2011 Apr 8.
Int J Pharm. 2011.
PMID: 21497184
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Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK.
Bardwell DA, et al. Among authors: kazantsev av.
Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17.
Acta Crystallogr B. 2011.
PMID: 22101543
Free PMC article.
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The polymorphs of ROY: application of a systematic crystal structure prediction technique.
Vasileiadis M, Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC.
Vasileiadis M, et al. Among authors: kazantsev av.
Acta Crystallogr B. 2012 Dec;68(Pt 6):677-85. doi: 10.1107/S0108768112045636. Epub 2012 Nov 16.
Acta Crystallogr B. 2012.
PMID: 23165604
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