2012

Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics

M. Linder, A. J. Johansson, T. S. G. Olsson, J. Liebeschuetz, T. Brinck, J. Comput. -Aided Mol. Des., 2012, 26 1079-1095, DOI: 10.1007/s10822-012-9601-y

Up the garden path: a Chemical Trail through the Cambridge University Botanic Garden

G. M. Battle, G. O. Kyd, C. R. Groom, F. H. Allen, J. Day, T. Upson, J. Chem. Educ., 2012, 89 1390-1394, DOI: 10.1021/ed300065s

Systematic conformational bias in small-molecule crystal structures is rare and explicable

A. J. Cruz-Cabeza, F. H. Allen, J. W. Liebeschuetz, CrystEngComm, 2012, 14 6797-6811, DOI: 10.1039/C2CE25585E

On the Trail of Chemistry in the Garden

G. O. Kyd, Herbs, 2012, 37 19-21

Acid–base crystalline complexes and the pKa rule

A. J. Cruz-Cabeza, CrystEngComm, 2012, 14 6362-6365, DOI: 10.1039/C2CE26055G

Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test

J. W. Liebeschuetz, J. C. Cole, O. Korb, J. Comput. -Aided Mol. Des., 2012, 26 737-748, DOI: 10.1007/s10822-012-9551-4

Mining the Cambridge Structural Database for Bioisosteres

C. R. Groom, T. S. G. Olsson, J. W. Liebeschuetz, D. A. Bardwell, I. J. Bruno, F. H. Allen, Bioisosteres in Med. Chem., 2012, 75-101, DOI: 10.1002/9783527654307.ch5

June Sutor and the C-H...O hydrogen bonding controversy

C. Schwalbe, Cryst. Rev., 2012, 18 189-204, DOI: 10.1080/0889311X.2012.674945

Oxidation State and Symmetry of Magnesia-Supported Pd13Ox Nanocatalysts Influence Activation Barriers of CO Oxidation

M. Moseler, M. Walter, B. Yoon, U. Landman, V. Habibpour, C. Harding, S. Kunz, U. Heiz, J. Am. Chem. Soc., 2012, 134 7690-7699, DOI: 10.1021/ja211121m

Observed and Predicted Hydrogen Bond Motifs in Crystal Structures of Hydantoins, Dihydrouracils and Uracils

A. J. Cruz-Cabeza, C. Schwalbe, New J. Chem., 2012, 36 1347-1354, DOI: 10.1039/C2NJ21060F

Quantifying homo and heteromolecular hydrogen bonds as a guide for adduct formation

A.Delori, P.T.A.Galek, E.Pidcock, W.Jones, Chem. -Eur. J., 2012, 18 6835-6846, DOI: 10.1002/chem.201103129

Potential and Limitations of Ensemble Docking

O. Korb, T. S. G. Olsson, S. Bowden, R. J. Hall, M. L. Verdonk, J. W. Liebeschuetz, J. Chem. Inf. Model., 2012, 52 1262-1274, DOI: 10.1021/ci2005934

Applications of Leverage Analysis in Structure Refinement

S. Parsons, R. I. Cooper, O. Presly, T. Wagner, P. A. Wood, J. Appl. Crystallogr., 2012, 45 417-429, DOI: 10.1107/S0021889812015191

Development and validation of an improved algorithm for overlaying flexible molecules

R. Taylor, J. C. Cole, D. Cosgrove, E. Gardiner, V. Gillet, O. Korb, J. Comput. -Aided Mol. Des., 2012, 26 451-472, DOI: 10.1007/s10822-012-9573-y

Validating and understanding ring conformations using small molecule crystallographic data

S. J. Cottrell, T. S. G. Olsson, R. Taylor, J. C. Cole, J. W. Liebeschuetz, J. Chem. Inf. Model., 2012, 52 956-962, DOI: 10.1021/ci200439d

The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism

F. H. Allen, C. R. Groom, J. W. Liebeschuetz, D. A. Bardwell, T. S. G. Olsson, P. A. Wood, J. Chem. Inf. Model., 2012, 52 857-866, DOI: 10.1021/ci200521k

Geometry and conformation of cyclopropyl derivatives having σ-acceptor and σ-donor substituents: a theoretical and crystal structure database study

A. J. Cruz-Cabeza, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2012, B68 182-188, DOI: 10.1107/S0108768111054991

Coupled radial Schrödinger equations written as Dirac-type equations: application to an amplitude-phase approach.

K.-E. Thylwe, P. McCabe, J. Phys. A:Math. Theor., 2012, 45 135302, DOI: 10.1088/1751-8113/45/13/135302

Are Predefined Decoy Sets of Ligand Poses Able to Quantify Scoring Function Accuracy?

O. Korb, T. ten Brink, F. R. Devadoss, M. Keil, T. Exner, J. Comput. -Aided Mol. Des., 2012, 26 185-197, DOI: 10.1007/s10822-011-9539-5

The good, the bad and the twisted: A survey of ligand geometry in protein crystal structures.

J. W. Liebeschuetz, J. Hennemann, T. Olsson, C. R. Groom, J. Comput. -Aided Mol. Des., 2012, 26 169-183, DOI: 10.1007/s10822-011-9538-6

Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids.

A.M.Moragues-Bartolome, W.Jones, A.J.Cruz-Cabeza, CrystEngComm, 2012, 14 2552-2559, DOI: 10.1039/c2ce06241k

Isostructurality in Pharmaceutical Salts: How Often and How Similar?

P. A. Wood, M. A. Oliveira, A. Zink, M. B. Hickey, CrystEngComm, 2012, 14 2413-2421, DOI: 10.1039/C2CE06588F

One in half a million: a Solid Form Informatics study of a pharmaceutical crystal structure.

P. T. A. Galek, E. Pidcock, P. A. Wood, I. J. Bruno, C. R. Groom, CrystEngComm, 2012, 14 2391-2403, DOI: 10.1039/C2CE06362J

The Cambridge Structural Database System and its applications in supramolecular chemistry and materials design.

F. H. Allen, J. A. Chisholm, P. A. Wood, P. T. A. Galek, L. Fabian, O. Korb, A. J. Cruz-Cabeza, J. W. Liebeschuetz, C. R. Groom, E. Pidcock, Supramolecular Chemistry: From Molecules to Nanomaterials, 2012, 2927-2946, DOI: 10.1002/9780470661345

A study of dimethylsulfoxide solvates using the Cambridge Structural Database (CSD).

M. Brychczynska, R. J. Davey, E. Pidcock, CrystEngComm, 2012, 14 1479-1484, DOI: 10.1039/C1CE05464C

Learning about Intermolecular Interactions from the Cambridge Structural Database.

G. M. Battle, F. H. Allen, J. Chem. Educ., 2012, 89 38-44, DOI: 10.1021/ed200139t