The Pfizer Institute

for Pharmaceutical Materials Science

Pfizer Institute Publications List

This page is in two sections, the first lists all the printed publications whilst the second lists all the posters. In addition to this, you can also navigate directly to the publications and posters of a project of interest using the links below.

Phase 1 projects
P1: Understanding the amorphous phase - publications and posters
P3: Crystal engineering: salt selection and counter-ion motifs - publications and posters
P4: Excipient co-crystals - publications and posters
P5: Ab initio crystal structure and property prediction - publications and posters
P6: Influence of particle shape on tablet compaction - publications and posters
P7: Influence of tablet shape on compaction mechanics - publications and posters
P8: New imaging methods for determining pore structure - publications and posters
P9: Effect of tablet structure on drug release - posters
P10: Biological control of polymorph selection and dosage form - publications and posters
P12: Directed assembly of functional dosage forms - publications and posters
P13: Novel methods for the prediction of solubility - publications and posters

Phase II projects
NP1b: Spatially resolved characterisation of amorphous and crystalline regions - publications and posters
NP4a: Co-crystal design for non-polar (weak synthon) molecules - publications and posters
NP4b: Preparative methods for co-crystal screen development - publications and posters
NP5a: Predictive tools for salt structures - publications and posters
NP5b: Predictive tools for flexible molecules - publications
NP5c: Informatics software development - publications and posters
NP6b: Effect of Cohesive forces on flow of granulated particles - posters
NP6d: Effect of particle shape and size distribution on cohesive powder blend flow - posters
NP7: Modelling the effects of compaction kinematics on tablet properties - publications and posters
NP8: Tablet pore structure, compaction kinetics and dissolution - publications and posters

Some published papers are available on this site in .pdf format. You will need a copy of Adobe Acrobat to read these papers. This can be downloaded by clicking here or by clicking on the Adobe logo below.

On the 14th November 2007, members of the Pfizer Institute for Pharmaceutical Materials Science attended a symposium entitled "Changing the Materials Landscape" at the Pfizer site in Sandwich. The event brought together Cambridge University researchers and many Pfizer colleagues to talk about progress in computational approaches to pharmaceutical sciences. A copy of the article about the symposium that was originally posted on the Pfizer internal website can now be viewed here.

Publications

P1: Understanding the amorphous phase

Academic	Description/ Title	Journal
Watt, S. W., Chisholm, J. A., Jones, W., Motherwell, D. S.	A Molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo- inositol	Journal of Chemical Physics , vol. 121, no. 19, pp. 9565-9573

Chopra, R., Shan, N,. Motherwell, W. D. S. Jones, W.	2-(p-Nitrophenoxy) tetrahydropyran	Acta Crystallographica (2004) E60, o1923-o1924

Bonnet, A., van de Streek, J., Motherwell, W. D. S. and Jones, W.	The Crystal Structure of an unstable polymorph of beta-D-Allose	CrystEngComm (2004) 6, 535-539

Bonnet, A., Chisholm, J., Motherwell, W. D. S. and Jones, W.	Hydrogen bonding preference of equatorial versus axial hydroxyl groups in pyran and cyclohexane rings in organic crystals	Cryst Eng Comm, (2005), 7(9), 71-75

Simperler, A., Watt, S. W., Bonnet, P. A., Jones, W., Motherwell, W. D. S.	Correlation of melting points of inositols with hydrogen bonding patterns	Cryst Eng Comm, (2006), 8 589-600

Bonnet, A., Jones, W. and W. D. S. Motherwell	allo-Inositol	Acta Crystallographica (2006) E62, o2578-o2579

Bonnet, A., Jones, W. and W. D. S. Motherwell	Myo-inositol dihydrate: a redetermination	Acta Crystallographica (2006) E62, o2902-o2904

Simperler, A., Kornherrb, A., Chopra, R., Bonnet, P. A., Jones, W., Motherwell, W. D. S., Day, G.,	The glass transistion of glucose, sucrose and trehalose: an experimental and in-silico study	J.Phys.Chem.B 110 (2006), 19678-19684

Simperler, A., Kornherr, A., Chopra, R., Jones, W., Motherwell, W. D. S., Zifferer, G.	Lactonisation - A degradation pathway for active pharmaceutical compounds: An in-silico study in amorphous trehalose.	Phys. Chem. Chem. Phys. 9 (2007), 3999-4006

Day, G. M., Van der Streek, J., Bonnet, A., Burley, J.C., Jones, W., Motherwell, W.D.S.	Polymorphism of scyllo-inositol: Joining crystal structure prediction with experiment to elucidate the structures of two polymorphs	Crystal Growth and Design (2006),

P3: Crystal engineering: salt selection and counter-ion motifs

Academic	Description/ Title	Journal
Haynes, D. A., Chisholm, J. A., Jones, W. and Motherwell, W. D. S.	Supramolecular synthon competition in organic sulfonates: A CSD survey	CrystEngComm , (2004), 6 (95), 584-588

Haynes, D. A., Jones, W. and Motherwell, W. D. S.	Occurrence of pharmaceutically acceptable anions and cations in the CSD	Journal of Pharmceutical Sciences (2005), 94, 10, 2111-2120

Haynes, D. A., Jones, W. and Motherwell, W. D. S.	Hydrate formation in NH+ containing salts of pharmaceutically acceptable anions: A CSD survey	CrystEngComm , 2005, 55, 342-345

Haynes, D. A., Jones, W. and Motherwell, W. D. S.	A systematic study of lutidine salts formed with the pharmaceutically acceptable salt-forming agent, pamoic acid	CrystEngComm , 2005, 7 , 538-543

Haynes, D. A., van de Streek, J., Burley, J. C., Jones, W. and Motherwell, W. D. S	Pamoic acid determined from powder diffraction data	Acta Cryst (2006) E62, o1170-1172

P4: Excipient co-crystals

Academic	Description/ Title	Journal
Trask, A. V. and Jones, W.	Crystal Engineering of Organic Cocrystals by the Solid State Grinding Approach	In Solid State chemistry, Ed. F. Toda, Topics in Current Chemisty Textbook Series, Volume 254, Springer Press, 2005.

Trask, A. V., Motherwell, W. D. S. and Jones, W.	Solvent-drop Grinding: Green Polymorph Control of Cocrystallisation	Chemical Communications, 2004, 890-891

Trask, A. V., Shan, N., Motherwell, W. D. S. and Jones, W.	Indomethacin Methyl Ester	Acta Crystallographica , 2004, E60, 508-509

Trask, A. V., Shan, N., Motherwell, W. D. S., Jones, W., Feng, S., Tan, R. B. H. and Carpenter, K. J.B37	Selective Polymorph Transformation via Solvent-drop Grinding	Chemical Communications, (2005), E61, 880-882

Trask, A. V., Motherwell, W. D. S. and Jones, W.	Pharmaceutical Cocrystallisation: Engineering a Remedy for Caffeine Hydration	Crystal Growth and Design, (2005), 5 (3), 1013-1021

Abthorpe, M., Trask, A. V. and Jones, W.	3,5-Dinitrobenzoic acid-dimethyl sulfoxide (1/1)	Acta Crystallographica, 2005, E61, 609-611

Trask, A. V., Motherwell, W. D. S. and Jones, W.	Physical Stability Enhancement of Theophylline via Cocrystallization	International Journal of Pharmaceutics, 2006, 320, 114-123

Trask, A. V., Haynes, D. A., Motherwell, W. D. S. and Jones, W.	Screening for Crystalline Salts via Mechanochemistry	Chemical Communications (2006) 51-53

Day, G. M., Trask, A. V., Motherwell, W. D. S. and Jones, W.	Investigating the Latent Polymorphism of Maleic Acid	Chemical Communications, (2006), 54-56

Trask, A. V., van de Streek, J., Motherwell, W. D. S. and Jones, W.	Achieving Polymorphic and Stoichiometric Diversity in Cocrystal Formation:Importance of Solid-State Grinding, Powder X-ray Structure Determination and Seeding	Crystal Growth & Design, 2005, 5(6), 2233-2241

Bonnet, P. A., van de Streek, J., Trask, A. V., Motherwell, W. D. S. and Jones, W.	The Crystal Structure of an Unstable Polymorph of ß-D-allose	CrystEngComm, 2004, 6(86), 535-539

Trask, A. V., Abthorpe, M. and Jones, W.	4-methyl-3,5-Dinitrobenzoic acid-dimethyl sulfoxide	Acta Crystallographica, 2005, E61, o1100-o1102

Trask, A. V, Motherwell, W. D. S. and Jones, W.	Pharmaceutical cocrystals: an emerging aapproach to physical property enhancement	MRS Bulletin, 2006, Vol 31, 875-879

P5: Ab initio crystal structure and property prediction

Academic	Description/ Title	Journal
Day, G. M., Chisholm, J., Shan, N., Motherwell, W. D. S. and Jones, W.	An Assesment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures	Crystal Growth and Design, (2004), 4, 1327-1340

Chisholm, J. A. and Motherwell, W. D. S.	A new algorithm for performing three-dimentional searches of the Cambridge Structural Database.	Journal of Applied Crystallography , 2004, 37, 331-334

Chisholm, J. A., Tulip. P. R., Parsons, S. and Clark, S. J.	An ab initio study of observed and hypothetical polymorphs of glycine	Crystal Growth & Design, (2005), vol 5, (4), 1437-1442

Chisholm, J. A. and Motherwell, W. D. S.	COMPACK: a programme for Identifying Crystal Structure Similarity Using Distances	J. Appl. Cryst. (2005). 38, 228-231

Day, G. M., Motherwell, W. D. S. and Jones, W.	Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules: Atomic Multipoles Versus Point Charges	Crystal Growth and Design, (2005), 5, 1023-1033

Oswald, I. D. H., Allan, D. R., Day, G. M., Motherwell, W. D. S. and Parsons, S.	Realizing predicted crystal structures at extreme conditions: The low-temperature and high-pressure crystal structures of 2-chlorophenol and 4-fluorophenol.	Crystal Growth and Design, (2005), 3, 1055

Day, G. M., Motherwell, W. D. S., Ammon, H. L., Boerrigter, S. X. M., Della Valle, R. G., Venuti, E., Dzyabchenko, A. V., Dunitz, J. D., van Eijck B. P. Erk, P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Leusen, F. J. J., Liang, C. Pantelides, C. C., Laramertzanis, P. G., Price, S. L., Lewis, T. C., Torrisi, A., Nowell, H., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., Schweizer, B. and Verwer, P.	A third blind test of crystal structure prediction	Acta Cryst. (2005) B61, 511-527

Day, G. M., Trask, A. V., Motherwell, W. D. S. and Jones, W.	Investigating the latent polymorphism of maleic acid	Chemical Commununications (2006), p54-56

Day, G. M., Zeitler, J. A., Jones, W., Rades, T. and Taday, P. F.	Understanding the influence on polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine,	Journal of Physical Chemistry B (2006), vol. 110, p447-456.

Cruz-Cabeza, A. J., Day, G. M., Motherwell, W. D. S., Jones, W.	Amide Pyramidalization in Carbamazepine: a Flexibility Problem in Crystal Structure Prediction?	Crystal Growth and Design (2006), vol 6, p1858-1866

Cruz-Cabeza, A. J., Day, G. M., Motherwell, W. D. S., Jones, W., Pidock, E.	Space group selection for crystal structure prediction of solvates	CrystEng Comm, (2007), 9, 556-560 DOI: 10.1039/b702073b

Cruz-Cabeza, A. J., Day, G., Jones, W., Motherwell, W. D. S.	Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals	Journal of the American Chemical Society, 2006, 128, 14466-14467

Cruz-Cabeza, A. J., Day, G. M., Jones, W., Motherwell, W. D. S.	Importance of molecular shape for the overall stability of hydrogen bond motifs in the crystal structures of various carbamaepine type drug molecules	Crystal Growth and Design (2007), vol. 7, 100-107.

Day, G. M., Motherwell, W. D. S. and Jones, W.	A Strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobartital	Physical Chemistry Chemical Physics (2007), vol. 9, 1693-1704.

Day, G. M. and Motherwell, W. D. S.	An experiment in crystal structure prediction by popular vote	Crystal Growth and Design (2006), vol 6, p1985-1990

Cruz-Cabeza, A. J., Day, G., Jones, W., Motherwell, W. D. S.	Solvent Inclusions in Form II carbamazepine	Chemical Communications (2007), 1600-1602 DOI: 10.1039/b701299c
Day, G. M., Cooper, T. G., Cruz-Cabeza, A. J., Hejczyk, K. E., Ammon, H. L., Boerrigter, S. X. M., Tan, J., Della Valle, R. G., Venuti, E., Jose, J., Gadre, S. R., Desiraju, G. R., Thakur, T. S., van Eijck, B. P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Neumann, M. A., Leusen, F. J. J., Kendrick, J., Price, S. L., Misquitta, A. J., Karamertzanis, P. G., Welch, G. W. A., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., van de Streek, J., Wolf, A. K., Schweizer, B.	Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test	Acta Crystallographica B Feature Article (2009), 65, 107-125
Cruz-Cabeza, A. J., Day, G. M., Jones, W.	Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes	Chemistry - A European Journal (2008), 14, 8830-8836
Cruz-Cabeza, A. J., Day, G. M., Jones, W.	Predicting Inclusion Behaviour and Framework Structures in Organic Crystals	Chemistry - A European Journal (2009), 15, 13033-13040
Cruz-Cabeza, A. J., Karki, S., Fabian, L., Friscic, T., Day, G. M., Jones, W.	Predicting Stoichiometry and Structure of Solvates	Chemical Communications, accepted for publication

P6: Influence of particle shape on tablet compaction

Academic	Description/ Title	Journal
Dutt, M., Hancock, B., Bentham, A. C. and Elliott, J. A.	An implementation of granular dynamics for simulating frictional elastic particles based on DL_POLY code	Computer Physics Communications166 (2005) 26-44

Hancock, B., Dutt, M., Bentham, C. and Elliott, J. A.	Ordered packing induced by simultaneous shear and compaction	Powders & Grains 2005, Balkema, Rotterdam 2005.

Bentham, C., Dutt, M., Hancock, B. and Elliott, J. A.	Effects of size polydispersity on pharmaceutical particle packings	Powders & Grains 2005, Balkema, Rotterdam 2005.

Dutt, M., Hancock, B., Bentham, A. C. and Elliott, J. A.	Studies of particle packings in mixtures of pharmaceutical excipients	Powders & Grains 2005, Balkema, Rotterdam 2005.

Dutt, M., Elliott, J. A., Hancock, B. C., Bentham, A. C.	Granular templating: effects of boundary structure on particle packings under simultaneous shear and compression	EPL Journal, EPL 77 (2007) 18001 doi: 10. 1209/0295-5075/77/18001

P7: Influence of tablet shape on compaction mechanics

Academic	Description/ Title	Journal
Wu, C-Y., Elliott, J. A., Bentham, A. C., Best, S. M., Hancock, B. C. and Bonfield, W.	A numerical study on the mechanical behaviour of pharmaceutical powders during compression	Proc. Int. conf on Pharmaceutics, Biopharmaceutics and Pharmaceutical Technology, Nuremburg, Germany, 15-18 March 2004, pp17-18

Wu, C-Y., Best, S. M., Bentham, A. C. and Bonfield, W.	A simple predictive model for the tensile strength of binary tablets	European Journal of Pharmaceutical Sciences (2005), 25, 331-336

Wu, C-Y., Ruddy, O., Bentham, A. C., Hancock, B. C., Best, S. M. and Elliott, J. A.	Modelling the mechanical behaviour of pharmaceutical powders during compaction	Powder Technology (2004), 152, 107-117

Wu, C-Y and Best, S. M.	Finite element analysis of capping mechanisms during pharmaceutical powder compaction	Advances in Powder Metallurgy and Particulate Materials, 2005, in press.

Wu, C-Y and Best, S. M.	Numerical and experimental investigation of capping mechanisms during pharmaceutical tablet compaction	Powder Technology, 2005, Revised for publication.

Wu, C-Y and Best, S. M.	Predicting the tensile strength of multi-component pharmaceutical mixtures	Pharmaceutical Research, 2005, Submitted.

P8: New imaging methods for determining pore structure

Academic	Description/ Title	Journal
Fu, X., Milroy, E. G., Dutt, M., Bentham, A. C., Hancock, B. C. and Elliott, J. A.	Quantitative analysis of packed and compacted granular system by X-ray microtomography and discrete element method	Proceedings of the Society of Photo-optical Instrumentation Engineers (SPIE), 2005, Vol 5747, 1955-1964

Fu, X., Dutt M., Bentham A.C. , Hancock B. C., Cameron R.E., and Elliott J. A.	Investigation of particle packing in model pharmaceutical powders using X-ray microtomography and discrete element method	Powder Technology 167 (2006) 134-140

Fu X., Elliott J. A. Bentham A.C. , Hancock B. C., Cameron R.E.	Application of X-ray microtomography and image processing to the investigation of a compacted granular system	Particle and Particle Systems Characterization (2006), 23: 229-236

P10: Biological control of polymorph selection and dosage form

Academic	Description/ Title	Journal
Juhasz, J. A., Best, S. M., Auffret, A. and Bonfield, W.	Biological Control in Simulated Body Fluid and Human Blood Serum	Submitted to Journal of Materials Science: Materials in Medicine.

Juhasz, J. A., Stokes, D. J., Vrcelj, R., Curry, V., Brooks, R., Best, S. M., Rushton, N., Auffret, A. and Bonfield, W.	Cubic Calcium Phosphate Growth on Hydroxyapatite	Submitted to Nature

P12: Directed assembly of functional dosage forms

Academic	Description/ Title	Journal
Capes, J., Ando, H.Y., Cameron, R.E.	Fabrication of Polymeric Scaffolds with a Controlled Distribution of Pores	Journal of Materials Science: Materials in Medicine, (2005), 16, 1069-1075

Capes, J., Cameron, R.E.	Contact line crystallisation to obtain metastable polymorphs	Crystal Growth and Design 2007, 7(1), 108 – 112

Capes, J., Cameron, R.E.	The effect of polymer addition on the contact line crystallisation of paracetamol	CrystEngCom, 2007, 9(1), 84-90

P13: Novel methods for the prediction of solubility

Academic	Description/ Title	Journal
Llinas-Marti, A., Fabian, L., Burley, J. C., Van de Streek, J., Goodman, J. M.	Amodiaquine dihydrochloride dihydrate from laboratory powder diffraction data	Acta Cryst., Sect. E, 62, o4196-o4199 2006

Llinas-Marti, A., L., Burley, Box, R., Glen, R., Goodman, J. M.	Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms	J. Med.Chem., 2007, 10.1021/jm0612970

Palmer, D., O'Boyle, N. M., Glen, R. C., Mitchell, J. B. O	Random Forest Models to Predict Aqueous Solubility	Journal of Chemical Information and Modelling, ASAP article, 10.1021/ci60164k

Cannon, E., O., Bender, A., Palmer, D. S., Mitchell, J., B., O.,	Chemoinformatics-based Classification of Prohibited Subsances Employed for Doping in Sport	Journal of Chemical Information and Modeling, (2006), 46, 2369-2380

O'Boyle, N. M., Palmer., D. S, Nigsch, F., Mitchell, J. B. O.	Simultaneous Feature Selection and Parameter Optimisation using an Artificial Ant Colony: Case Study of Melting Point Prediction	Submitted to Chemical Information and Modelling

Llinas-Marti, A., L., Burley, J. C., Box, K.J, Glen, R., Goodman, J. M.	A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities.	J. Appl. Cryst. (2007), 40, 379-381.

Llinas-Marti, A.L., Burley, J. C., Prior, T.J., Glen, R., Goodman, J. M.	Concomitant hydrate polymorphism in the precipitation of sparfloxacin from aqueous solution	Cryst. Growth Des. 2008, 8, 114-118. DOI: 10.1021/cg700908m

Llinas-Marti, A.L., Goodmand, J.M.	Polymorph control: past, present and future	Drug Discovery Today 2008, 13, 198-210. DOI: 10.1016/j.drudis.2007.11.006

Palmer, D. S., Llinas, A., Morao, I., Day, G.M., Goodman, J.M., Glen, R.C., Mitchell, J.B.O.	Predicting intrinsic aqueous solubility from a thermodynamic cycle	Molecular Pharmaceutics 2008, 5, 266 - 279. DOI: 10.1021/mp7000878

Llinas-Marti, A.L., Goodman, J.M., Glen, R.C	Solubility challenge: can you predict solubilities of thirty-two molecules using a database of one hundred reliable measurements	J. Chem. Inf. Model. 2008, 48, 1289-1303. DOI: 10.1021/ci800058v

NP1b: Solid state chemistry and excipient incompatibility

Academic	Description/ Title	Journal
Cassidy, A.M.C., Gardner, C.E., Jones,W.	Following the surface response of caffeine cocrystals to controlled humidity storage by atomic force microscopy	International Journal of Pharmaceutics, 2009, 397(1), 59-66

NP4a: Co-crystal design for non-polar (weak synthon) molecules

Academic	Description/ Title	Journal
Friscic, T., Fabian, L., Burley,J. C., Jones, W., Motherwell, W. D. S.	Exploring Cocrystal-cocrystal reactivity via Liquid-Assisted Grindign: Assembling of Racemic and Dismantling of Enantiomeric Cocrystals.	Chemical Communications (2006), 5009-5011

Friscic, T., Nguyen, K. L., Day, G., Gladden, L. F., Jones, W.	Use of terahertz time-domain spectroscopy for cocrystal characterisation and quantitative monitoring of mechanochemical cocrystal formation	Nature Materials (2007), 6, 206-209

Friscic, T., Jones, W.	Cocrystal architecture and properties: design and building of chiral and racemic structures by solid-solid reactions	Faraday Discussions (2007), 136, 167-178s DOI: 10.1039/b616399h

Friscic, T., Trask, A. V., Jones, W., Motherwell, W. D. S.	Screening for inclusion compounds and systematic construntion of three-component solids via liquid-assisted grinding	Angewandte Chemie - International Edition (2006), 45, 7546-7550 DOI: 10.1002/anie.200603235

Cincic, D., Friscic, T., Jones, W.	Isostructural materials achieved by using structurallty equivalent donors and acceptors in halogen-bonded co-crystals	Chemistry - A European Jornal (2008), 14, 747-753 DOI: 10.1002/chem.200701184

Friscic, T., Trask, A. V., Jones, W., Motherwell, W. D. S.	Guest-directed assembly of caffeine and succine acid into topologically different heteromolecular host networks upon grinding	Accepted by Crystal Growth & Design

Friscic, T., Fabian, L., Burley, J. C., Reid, D.G., Duer, M.J., Jones, W.	Exploring the relationship between cocrystal stability and symmetry: is Wallach's rule applicable to multi-component solids?	Accepted by Chem. Commum. DOI: 10.1039/b717532a

Friscic, T., Jones, W.	Isostructurality of halogen-bonded cocrystals: a simple way to modulate materials properties	Submitted to Chemistry of Materials

Cinčić, D., Friščić, T., Jones, W.	Stepwise mechanism for the mechanochemical synthesis of linear and bent halogen-bonded architectures: evolution of finite assemblies into infinite chains	Submitted to Journal of Americal Chemical Society

NP4b: Preparative methods for co-crystal screen development

Academic	Description/ Title	Journal
Karki, S., Friscic, T., Jones, W., Motherwell, W.D.S.	Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding	Molecular Pharmaceutics (2007), 4, 347-354

Karki, S., Friscic, T., Jones, W.,	Powder x-ray diffraction : an emerging method to structually characterize organic solids	Organic Letter (2007), 9(16), 3133-3136

Karki, S., Friscic, T., Jones, W.,	Control of stoichiometry and structure: mechanism of cocrystal formation in mechanochemical synthesis	Submitted to CrysEngComm

NP5a: Predictive tools for salt structures

Academic	Description/ Title	Journal
Cooper, T. G., Jones, W., Motherwell, W. D. S. and Day, G. M.	Database guided conformational selection in crystal structure prediction of alanine	CrystEngComm (2007), 9, 595-602

NP5b: Predictive tools for flexible molecules

Academic	Description/ Title	Journal
Cooper, T.G.,Jones, W., Motherwell, W.D.S. and Day, G.M.	Database guided conformation selection in crystal structure prediction of alanine	CrystEngComm (2007), 9, 595-602 DOI: 10.1039/b702136d

NP5c: Informatics software development

Academic	Description/ Title	Journal
Infantes, L., Fabian, L., Motherwell, W. D. S.	Organic Crystal Hydrates: What are the Important Factors for Formation	CrystEngComm (2007), 9, 65-71

Galek, P.A., Fabian, L., Motherwell, W.D.S., Allen, F.A., Feeder, N.	A knowledge-based models of hydrogen bonding propensity in organic crystals	Acta Cryst. B63, 768-782 (2007)

NP7: Modelling the effects of compaction kinematics on tablet properties

Academic	Description/ Title	Journal
Han, L. H., Elliott, J., Best, S. M., Cameron, R. E., Bentham, A. C., Mills, A., Amidon, G. E., and Hancock, B. C.	Numerical Simulation on Pharmaceutical Powder Compaction	Materials Science Forum, 2008, 575-578, 560-565 doi:10.1016/j.powtec.2008.04.006

NP8: Tablet pore structure, compaction kinetics and dissolution

Academic	Description/ Title	Journal
Laity, P. R, Cameron, R. E	A small-angle x-ray scattering study of polymer powder compaction	Powder Technology, 2008, in press, available online doi:10.1016/j.powtec.2008.04.006
P. Laity, P.R., Cassidy, A.M.C., Skepper, J.N., Jones, W., Cameron, R.E.	Investigation into the intragranular structures of microcrystalline cellulose and pre-gelatinised starch	European Journal of Pharmaceutics and Biopharmaceutics, 2010, 74, 377-387

Posters

Academic	Description/ Title	Journal
Windle, A.H	Pharmaceutical materials science: digital definition	AAPS Short Course, San Antonio, 29 October 2006