2008

The thermodynamics of protein-ligand interaction and solvation: insights for ligand design.

T. S. G. Olsson, M. A. Williams, W. R. Pitt and J. E. Ladbury, J. Mol. Biol., 2008, 384 1002-1017, DOI: 10.1016/j.jmb.2008.09.073

High-Pressure Polymorphism in L-Serine Monohydrate: Identification of Driving Forces in High Pressure Phase Transitions and Implications for Pressure-Induced Protein Denaturation.

R.D.L.Johnstone, D.Francis, A.R.Lennie, W.G.Marshall, S.A.Moggach, S.Parsons, E.Pidcock, J.E.Warren, CrystEngComm, 2008, 10 1758-1769, DOI: 10.1039/b810746g

Orthogonal dipolar interactions between amide carbonyl groups.

F. Fischer, P. A. Wood, F. H. Allen, F. Diederich, Proc. Nat. Acad. Sci. USA, 2008, 105 17290-17294, DOI: 10.1073/pnas.0806129105

A Study of Methanol Solvates Using the Cambridge Structural Database.

M. Brychczynska, R. D. Davey, E. Pidcock, New J. Chem., 2008, 32 1754-1760, DOI: 10.1039/b810063m

Tormat: a program for the automated structural alignment of molecular conformations.

J. M. Cole, Z. F. Weng, W. D. S. Motherwell, J. Appl. Crystallogr., 2008, 41 955-957, DOI: 10.1107/S002188980802308X

The relevance of chirality in space group analysis: A database study of common hydrogen-bonding motifs and their symmetry preferences.

A. Dey, E. Pidcock, CrystEngComm, 2008, 10 1258-1264, DOI: 10.1039/b806645k

A study of the high-pressure polymorphs of L-serine usingab initiostructures and PIXEL calculations.

P.A.Wood, D.Francis, W.G.Marshall, S.A.Moggach, S.Parsons, E.Pidcock, A.L.Rohl, CrystEngComm, 2008, 10 1154-1166, DOI: 10.1039/b801571f

High Pressure Polymorphism in Amino Acids.

S. A. Moggach, S. Parsons, P. A. Wood., Cryst. Rev., 2008, 14 143-184, DOI: 10.1080/08893110802037945

The CSD - 450,000 answers....but what are the questions?

W. D. S. Motherwell, Cryst. Rev., 2008, 14 97-116, DOI: 10.1080/08893110801924994

Hydrogen Bond Motifs in the Crystals of Hydrophobic Amino Acids.

L. Fabian, J. A. Chisholm, P. T. A. Galek, W. D. S. Motherwell and N. Feeder, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 504-514, DOI: 10.1107/S0108768108019149

Interaction Geometries and Energies of Hydrogen Bonds to C=O and C=S Acceptors: a Comparative Study.

P. A. Wood, E. Pidcock and F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 491-496, DOI: 10.1107/S0108768108015437

Using Buriedness to Improve Discrimination Between Actives and Inactives in Docking.

N. M. O'Boyle, S. C. Brewerton and R. Taylor, J. Chem. Inf. Model., 2008, 48 1269-1278, DOI: 10.1021/ci8000452

Pybel: a Python Wrapper for the OpenBabel Cheminformatics Toolkit.

N. M. O'Boyle, C. Morley and G. R. Hutchison, Chem. Cent. J., 2008, 2 2-5, DOI: 10.1186/1752-153X-2-5

Guest-Directed Assembly of Caffeine and Succinic Acid into Topologically Different Heteromolecular Host Networks Upon Grinding.

T.Friscic, A.V.Trask, W.D.S.Motherwell, W.Jones, Cryst. Growth Des., 2008, 8 1605-1609, DOI: 10.1021/cg700929e

Dipolar C=N...C=N Interactions in Organic Crystal Structures: Database Analysis and Calculation of Interaction Energies.

P. A. Wood, S. J. Borwick, D. J. Watkin, W. D. S. Motherwell and F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 393-396, DOI: 10.1107/S0108768108010239

Conformational Variability of Molecules in Different Crystal Environments: a Database Study

Z. F. Weng, W. D. S. Motherwell, F. H. Allen and J. M. Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 2008, B64 348-362, DOI: 10.1107/S0108768108005442

Evaluating Docking Programs: Keeping the Playing Field Level.

J. W. Liebeschuetz, J. Comput. -Aided Mol. Des., 2008, 22 229-238, DOI: 10.1007/s10822-008-9169-8

Analysis of compression of molecular crystal structures using Hirshfeld surfaces.

P. A. Wood, J. J. McKinnon, S. Parsons, E. Pidcock and M. A. Spackman, CrystEngComm, 2008, 10 368-376, DOI: 10.1039/b715494a

Mercury CSD 2.0 - New features for the visualisation and investigation of crystal structures.

C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, J. Appl. Crystallogr., 2008, 41 466-470, DOI: 10.1107/S0021889807067908

cclib: A library for package-independent computational chemistry algorithms.

N. M. O'Boyle, A. L. Tenderholt and K. M. Langner, J. Comput. Chem., 2008, 29 839-845, DOI: 10.1002/jcc.20823

The anisotropic compression of the crystal structure of 3-aza-bicyclo(3.3.1)nonane-2,4-dione to 7.1 GPa.

P.A.Wood, D.A.Haynes, A.R.Lennie, W.D.S.Motherwell, S.Parsons, E.Pidcock, J.E.Warren, Cryst. Growth Des., 2008, 8 549-558, DOI: 10.1021/cg0705815

The effect of pressure and substituents on the size of pseudo-macrocylic cavities in salicylaldoxime ligands.

P.A.Wood, R.S.Forgan, A.R.Lennie, S.Parsons, E.Pidcock, P.A.Tasker, J.E.Warren, CrystEngComm, 2008, 10 239-251, DOI: 10.1039/b712397c