2011

Amplitude-phase calculations of Regge poles obtained from coupled radial Dirac equations.

K.-E. Thylwe, P. McCabe, J. Phys. A:Math. Theor., 2011, 44 275305, DOI: 10.1088/1751-8113/44/27/275305

The Ensemble Performance Index: An Improved Measure for Assessing Ensemble Pose Prediction Performance.

O. Korb, P. McCabe, J. C. Cole, J. Chem. Inf. Model., 2011, 51 2915-2919, DOI: 10.1021/ci2002796

Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response from The Cambridge Crystallographic Data Centre.

C. R. Groom, J. Chem. Inf. Model., 2011, 51 2787-2787, DOI: 10.1021/ci2002523

Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test.

D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti and I. K. Zhitkov, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 535-551, DOI: 10.1107/S0108768111042868

Teaching chemistry in 3D using crystal structure data.

S. Henderson, G. M. Battle, F. H. Allen, Education in Chemistry, 2011, 48 175-178

Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction.

A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, S. L. Price, P. T. A. Galek, G. M. Day, and A. J. Cruz-Cabeza, Int. J. Pharm., 2011, 418 168-178, DOI: 10.1016/j.ijpharm.2011.03.058

The extent of enthalpy-entropy compensation in protein-ligand interactions.

T. S. G. Olsson, J. E Ladbury, W. R. Pitt, M. A. Williams, Protein Sci., 2011, 20 1607-1618, DOI: 10.1002/pro.692

A 2:1 Sulfamethazine:Theophylline Cocrystal Exhibiting two Tautomers of Sulfamethazine.

Jie Lu, A.J.Cruz-Cabeza, S.Rohani, M.C.Jennings, Acta Crystallogr. ,Sect. C:Cryst. Struct. Commun., 2011, 67 o306-o309, DOI: 10.1107/S0108270111024280

Designing a new Diels-Alderase: A combinatorial semi-rational approach including dynamic optimization.

M. Linder, A. Johansson, T. Olsson, J. Liebeschuetz, T. Brinck, J. Chem. Inf. Model., 2011, 51 1906-1917, DOI: 10.1021/ci200177d

Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.

A.J.Cruz-Cabeza, G.M.Day, W.Jones, Phys. Chem. Chem. Phys. (PCCP), 2011, 13 12808-12816, DOI: 10.1039/c1cp20927b

Docking performance of fragments and drug-like compounds.

M. Verdonk, I. Giangreco, R. Hall, O. Korb, P. Mortensen, C. Murray, J. Med. Chem., 2011, 54 5422-5431, DOI: 10.1021/jm200558u

Deducing chemical structure from crystallographically determined atomic coordinates.

I. J. Bruno, G. P. Shields, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 333-349, DOI: 10.1107/S0108768111024608

New Software for Statistical Analysis of CSD Data.

R. A. Sykes, P. McCabe, F. H. Allen, G. M. Battle, I. J. Bruno, P. A. Wood, J. Appl. Crystallogr., 2011, 44 882-886, DOI: 10.1107/S0021889811014622

Teaching 3D structural chemistry using crystal structure databases 4: Advanced examples of discovery-based learning.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Educ., 2011, 88 891-897, DOI: 10.1021/ed1011025

Teaching 3D structural chemistry using crystal structure databases 3: The Cambridge Structural Database System - database content and access software in educational applications.

G. M. Battle, F. H. Allen, G. M. Ferrence, J. Chem. Educ., 2011, 88 886-890, DOI: 10.1021/ed1011019

The Cambridge Structural Database: Experimental 3D information on small molecules is a vital resource for interdisciplinary research and learning.

C. R. Groom, F. H. Allen, WIREs Comput. Mol. Sci., 2011, 1 368-376, DOI: 10.1002/wcms.35

An automated method for consistent helix assignment using turn information.

O. Koch, J. C. Cole, Proteins:Struct. ,Funct. ,Bioinf., 2011, 79 1416-1426, DOI: 10.1002/prot.22968

Using the outer coordination sphere to tune the strength of metal extractants.

R.S.Forgan, B.D.Roach, P.A.Wood, F.J.White, J.Campbell, D.K.Henderson, E.Kamenetzky, F.E.McAllister, S.Parsons, E.Pidcock, P.Richardson, R.M.Swart, P.A.Tasker, Inorg. Chem., 2011, 50 4515-4522, DOI: 10.1021/ic200154y

The Effect of Pressure on the Crystal Structure of Bianthrone.

R.D.L.Johnstone, D.Allan, A.Lennie, E.Pidcock, R.Valiente, F.Rodriguez, J.Gonzalez, J.Warren, S.Parsons, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, 67 226-237, DOI: 10.1107/S0108768111009657

Accelerating Molecular Docking Calculations Using Graphics Processing Units.

O. Korb, T. Stützle, T. Exner, J. Chem. Inf. Model., 2011, 51 865-876, DOI: 10.1021/ci100459b

Identification, Classification and Relative Stability of Tautomers in the Cambridge Structural Database.

A. J. Cruz-Cabeza, C. R. Groom, CrystEngComm, 2011, 13 93-98, DOI: 10.1039/C0CE00123F

Failures of fractional crystallization: ordered co-crystals of isomers and near isomers.

S. P. Kelley, L. Fábián and C. P. Brock, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 79-93, DOI: 10.1107/S0108768110048135

Conformation and geometry of cyclopropane rings having π-acceptor substituents: a theoretical and database study.

A. J. Cruz-Cabeza, F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2011, B67 94-102, DOI: 10.1107/S0108768110049517

Novel comparison of crystal packing by moments of inertia.

P. T. A. Galek, CrystEngComm, 2011, 13 841-849, DOI: 10.1039/C0CE00408A

The basis for target-based virtual screening: Protein structures.

J. C. Cole, O. Korb, T. S. G. Olsson, J. W. Liebeschuetz, Virtual Screening: Principles, Challenges, and Practical Guidelines, 2011, 87-114

Computational design of a lipase for catalysis of a Diel-Alder reaction.

M. Linder, A. Hermansson, J. Liebeschuetz, T. Brinck, J. Mol. Model., 2011, 17 833-849, DOI: 10.1007/s00894-010-0775-8