Sarah (Sally) Price - Selected Publications#

“Control and prediction of the organic solid state: a challenge to theory and experiment” by SL Price, 2018 Proc Roy Soc A, 20180351.Invited Perspective doi:10.1098/rspa.2018.0351

“The potential of computed crystal energy landscapes to aid solid-form development” by SL Price and SM Reutzal-Edens, 2016, Drug Discovery Today, Keynote Review, 21, 912-923 doi:10.1016/j.drudis.2016.01.014

This article written for industry shows the potential value of computational crystal structure prediction in drug development. The academic version is “Can computed crystal energy landscapes help understand pharmaceutical solids?” by SL Price, DE Braun & SM Reutzel-Edens, 2016 Chemical Communications (Feature article), 52, 7065-7077 DOI: 10.1039/C6CC00721J

“Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism” by SL Price, 2009, Accounts of Chemical Research, 42, 117-126.

”Why don’t we find more polymorphs?” by SL Price, 2013, Acta Crystallography, B69, 313-328. Invited Lead Article, reproduced in special collection publicizing the journal, discussing the interplay between computational prediction and finding of polymorphs

“Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials.” by SL Price, M Leslie, GWA Welch, M Habgood, LS Price, PG Karamertzanis, G M Day, 2010 Physical Chemistry & Chemical Physics, 12, 8478-8490 . The more recent paper describing the program that Price's group have developed.

“A strategy for producing predicted polymorphs: catemeric carbamazepine form V”, JB Arlin, LS Price, SL Price, AJ Florence, 2011 Chem Commun., 47, 7074-7076. The first finding of a polymorph by an experiment designed from its predicted structure.

"Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape” by DE Braun, JA McMahon, LH Koztecki, SL Price, and SM Reutzel-Edens Crystal Growth & Design 2014 14 (4), 2056-2072. An example of collaboration with industry.

“Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?“ by RK Hylton, GJ Tizzard, TL Threlfall, AL Ellis, SJ Coles, CC Seaton, E Schulze, H Lorenz, A Seidel-Morgenstern, M Stein, & SL Price, S. L. 2015 Journal of the American Chemical Society , 137, 11095-11104; DOI 10.1021/jacs.5b05938 Extensive collaborative project raising fundamental questions about crystallization.

"From dimers to the solid-state: Distributed intermolecular force-fields for pyridine," by A.A. Aina, A.J. Misquitta and S.L. Price, The Journal of Chemical Physics 147, 161722 (2017); DOI:10.1063/1.4999789 Pioneering use of non-empirical intermolecular potentials to organic crystal structure prediction.

"Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation” by H. K. Buchholz, R.K. Hylton, J. G. Brandenburg, A. Seidel-Morgenstern, H. Lorenz, M. Stein, and S. L. Price, 2017 Crystal Growth and Design, 17, 4676-4686, ACS Editors’ Choice DOI: 10.1021/acs.cgd.7b00582 Collaboration challenging the assuimptions usually made in thermodynamic comparisons of crystal structures of the same molecule.

“Report on the sixth blind test of organic crystal structure prediction methods” by Reilly, A. M.; Cooper, R. I.; Adjiman, C. S.; Bhattacharya, S.; Boese, A. D.; Brandenburg, J. G.; Bygrave, P. J.; Bylsma, R.; Campbell, J. E.; Car, R.; Case, D. H.; Chadha, R.; Cole, J. C.; Cosburn, K.; Cuppen, H. M.; Curtis, F.; Day, G. M.; DiStasio Jr, R. A.; Dzyabchenko, A.; van Eijck, B. P.; Elking, D. M.; van den Ende, J. A.; Facelli, J. C.; Ferraro, M. B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T. S.; de Gelder, R.; Ghiringhelli, L. M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D. W. M.; Hoja, J.; Hylton, R. K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D. T.; Kendrick, J.; de Klerk, N. J. J.; Ko, H.-Y.; Kuleshova, L. N.; Li, X.; Lohani, S.; Leusen, F. J. J.; Lund, A. M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A. E.; McCabe, P.; McMahon, D. P.; Meekes, H.; Metz, M. P.; Misquitta, A. J.; Mohamed, S.; Monserrat, B.; Needs, R. J.; Neumann, M. A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A. R.; Orendt, A. M.; Pagola, G. I.; Pantelides, C. C.; Pickard, C. J.; Podeszwa, R.; Price, L. S.; Price, S. L.; Pulido, A.; Read, M. G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G. P.; Singh, P.; Sugden, I. J.; Szalewicz, K.; Taylor, C. R.; Tkatchenko, A.; Tuckerman, M. E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R. E.; de Wijs, G. A.; Yang, J.; Zhu, Q.; Groom, C. R.,2016 Acta Crystallographica Section B72, 439-459.

SLP has participated and helped the development of these international blind tests since the first one. The previous Blind Test papers have been very influential in developing the methodology and attracting industrial interest. Year(citations) 2000 (361), 2002 (302), 2005(282) (2009(254), 2011 (222).