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Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, Neumann MA, Leusen FJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GW, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J, Wolf AK, Schweizer B. Day GM, et al. Among authors: neumann ma. Acta Crystallogr B. 2009 Apr;65(Pt 2):107-25. doi: 10.1107/S0108768109004066. Epub 2009 Mar 16. Acta Crystallogr B. 2009. PMID: 19299868
Progress in crystal structure prediction.
Kendrick J, Leusen FJ, Neumann MA, van de Streek J. Kendrick J, et al. Among authors: neumann ma. Chemistry. 2011 Sep 12;17(38):10736-44. doi: 10.1002/chem.201100689. Chemistry. 2011. PMID: 22003515
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: neumann ma. 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.
Predicting crystal form stability under real-world conditions.
Firaha D, Liu YM, van de Streek J, Sasikumar K, Dietrich H, Helfferich J, Aerts L, Braun DE, Broo A, DiPasquale AG, Lee AY, Le Meur S, Nilsson Lill SO, Lunsmann WJ, Mattei A, Muglia P, Putra OD, Raoui M, Reutzel-Edens SM, Rome S, Sheikh AY, Tkatchenko A, Woollam GR, Neumann MA. Firaha D, et al. Among authors: neumann ma. Nature. 2023 Nov;623(7986):324-328. doi: 10.1038/s41586-023-06587-3. Epub 2023 Nov 8. Nature. 2023. PMID: 37938708 Free PMC article.
106 results