2004

A new, simple description of crystal packing.

E. Pidcock, W. D. S. Motherwell, Transactions of the ACA, 2004, 39 24-30

A 1:1 co-crystal of quinol and pyridine.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o1967-o1969, DOI: 10.1107/S1600536804024547

Retrieval of Crystallographically-Derived Molecular Geometry Information.

I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris, A. G. Orpen, J. Chem. Inf. Comput. Sci., 2004, 44 2133-2144, DOI: 10.1021/ci049780b

A 1:2 co-crystal of isonicotinamide and propionic acid.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o2380-o2383, DOI: 10.1107/S1600536804028776

2-Acetamido-4,5-dinitrotoluene: a test molecule for the CCDC ‘Blind Structure Prediction Test, 2004’.

D.J.Watkin, W.D.S.Motherwell, R.I.Copper, S.Pantos, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o2295-o2297, DOI: 10.1107/S1600536804028491

Cheminformatics and crystallography. The Cambridge Structural Database.

W. D. S. Motherwell, Cheminformatics Developments: History, Reviews and Current Research, 2004, 129-174

Combined use of physicochemical data and small-molecule crystallographic contact propensities to predict interactions in protein binding sites.

J. W. M. Nissink, R. Taylor, Org. Biomol. Chem., 2004, 2 3238-3249, DOI: 10.1039/B405205F

Parameterisation of the close packing of molecules in the unit cell.

E. Pidcock, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2004, B60 725-733, DOI: 10.1107/S0108768104022128

The molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol.

S. W. Watt, J. A. Chisholm, W. Jones, W. D. S. Motherwell, J. Chem. Phys., 2004, 121 9565-9573, DOI: 10.1063/1.1806792

An Assessment of Lattice Energy Minimisation for the Prediction of Molecular Organic Crystal Structures.

G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell, W. Jones, Cryst. Growth Des., 2004, 4 1327-1340, DOI: 10.1021/cg0498148

Mimicry by Asx- and ST-turns of the four types of beta-turn in proteins.

W. J. Duddy, J. W. M. Nissink, F. H. Allen, E. J. Milner-White, Protein Sci., 2004, 13 3051-3055, DOI: 10.1110/ps.04920904

2-(p-Nitrophenoxy)tetrahydropyran.

R.Chopra, Ning Shan, W.D.S.Motherwell, W.Jones, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o1923-o1924, DOI: 10.1107/S1600536804023748

Recurring Main Chain Anion-Binding Motifs in Short Polypeptides: Nests.

E. J. Milner-White, J. W. M. Nissink, F. H. Allen, W. J. Duddy, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2004, D60 1935-1942, DOI: 10.1107/S0907444904021390

The Crystal Structure of an Unstable Polymorph of β-D-Allose

P.A.Bonnet, J.van de Streek, A.V.Trask, W.D.S.Motherwell, W.Jones, CrystEngComm, 2004, 6 535-539, DOI: 10.1039/b412962h

Research applications of the Cambridge Structural Database (CSD).

F. H. Allen, R. Taylor, Chem. Soc. Rev., 2004, 33 463-475, DOI: 10.1039/b309040j

The distribution of molecular centres in unit cells with respect to packing patterns.

E. Pidcock, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2004, B60 539-546, DOI: 10.1107/S0108768104016611

Supramolecular synthon competition in organic sulfonates: A CSD survey.

D. A. Haynes, J. A. Chisholm, W. Jones, W. D. S. Motherwell, CrystEngComm, 2004, 6 584-588, DOI: 10.1039/b413797c

The Cambridge Structural Database.

F. H. Allen, K. J. Lipscomb, Encyclopaedia Supramol. Chem., 2004, 161-168

The probable number of hydrogen-bonded contacts for chemical groups in organic crystal structures.

L. Infantes, W. D. S. Motherwell, Chem. Commun., 2004, 1166-1167, DOI: 10.1039/b402939a

Prediction of H-bonding motifs for pyrazoles and oximes using the Cambridge Structural Database.

L. Infantes, W. D. S. Motherwell, Struct. Chem., 2004, 15 173-184, DOI: 10.1023/B:STUC.0000021525.74750.fa

A novel description of the crystal packing of molecules.

E. Pidcock, W. D. S. Motherwell, Cryst. Growth Des., 2004, 4 611-620, DOI: 10.1021/cg034216z

Rationalisation of co-crystal formation through knowledge mining.

I. D. H. Oswald, W. D. S. Motherwell, S. Parsons, E. Pidcock, C. R. Pulham, Cryst. Rev., 2004, 10 57-66, DOI: 10.1080/08893110410001664855

Solvent-drop grinding: Green polymorph control of cocrystallisation.

A.V.Trask, W.D.S.Motherwell, W.Jones, Chem. Commun., 2004, 890-891, DOI: 10.1039/b400978a

enCIFer: A program for viewing, editing and visualising CIFs.

F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Appl. Crystallogr., 2004, 37 335-338, DOI: 10.1107/S0021889804003528

A new algorithm for performing three-dimensional searches of the Cambridge Structural Database.

J. A. Chisholm, W. D. S. Motherwell, J. Appl. Crystallogr., 2004, 37 331-334, DOI: 10.1107/S0021889804002924

High throughput crystallography: the challenge of publishing, storing and using the results.

F.H. Allen, Cryst. Rev., 2004, 10 3-15, DOI: 10.1080/08893110410001664864

Indomethacin methyl ester.

A.V.Trask, Ning Shan, W.Jones, W.D.S.Motherwell, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2004, 60 o508-o509, DOI: 10.1107/S1600536804004453

Generation of Multiple Pharmacophore Hypotheses using multiobjective optimisation techniques.

S. J. Cottrell, V. J. Gillet, R. Taylor, D. J. Wilton, J. Comput. -Aided Mol. Des., 2004, 18 665-682, DOI: 10.1007/s10822-004-5523-7