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
