Karamertzanis PG - Search Results

1

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.

Karamertzanis PG, Day GM, Welch GW, Kendrick J, Leusen FJ, Neumann MA, Price SL. Karamertzanis PG, et al. J Chem Phys. 2008 Jun 28;128(24):244708. doi: 10.1063/1.2937446. J Chem Phys. 2008. PMID: 18601366

2

Is the Induction Energy Important for Modeling Organic Crystals?

Welch GW, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Welch GW, et al. Among authors: karamertzanis pg. J Chem Theory Comput. 2008 Mar;4(3):522-32. doi: 10.1021/ct700270d. J Chem Theory Comput. 2008. PMID: 26620792

3

Challenges of crystal structure prediction of diastereomeric salt pairs.

Karamertzanis PG, Price SL. Karamertzanis PG, et al. J Phys Chem B. 2005 Sep 15;109(36):17134-50. doi: 10.1021/jp052465n. J Phys Chem B. 2005. PMID: 16853186

4

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

Price SL, Leslie M, Welch GW, Habgood M, Price LS, Karamertzanis PG, Day GM. Price SL, et al. Among authors: karamertzanis pg. Phys Chem Chem Phys. 2010 Aug 14;12(30):8478-90. doi: 10.1039/c004164e. Epub 2010 Jul 7. Phys Chem Chem Phys. 2010. PMID: 20607186

5

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. Among authors: karamertzanis pg. 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

6

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: karamertzanis pg. 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.

7

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. J Chem Theory Comput. 2009 May 12;5(5):1432-48. doi: 10.1021/ct8004326. J Chem Theory Comput. 2009. PMID: 26609729

8

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

van Mourik T, Karamertzanis PG, Price SL. van Mourik T, et al. Among authors: karamertzanis pg. J Phys Chem A. 2006 Jan 12;110(1):8-12. doi: 10.1021/jp0563181. J Phys Chem A. 2006. PMID: 16392833

9

Racemic progesterone: predicted in silico and produced in the solid state.

Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Covey DF, Price SL. Lancaster RW, et al. Among authors: karamertzanis pg. Chem Commun (Camb). 2006 Dec 21;(47):4921-3. doi: 10.1039/b611599c. Epub 2006 Oct 16. Chem Commun (Camb). 2006. PMID: 17136247

10

The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization.

Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Lewis TC, Price SL. Lancaster RW, et al. Among authors: karamertzanis pg. J Pharm Sci. 2007 Dec;96(12):3419-31. doi: 10.1002/jps.20983. J Pharm Sci. 2007. PMID: 17621678

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