2016

Capturing neon – the first experimental structure of neon trapped within a metal–organic environment

Peter A. Wood, Amy A. Sarjeant, Andrey A. Yakovenko, Suzanna C. Ward, Colin R. Groom, Chem. Commun., 2016, 52 10048-10051, DOI: 10.1039/C6CC04808K

Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods

A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg et al., Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 439-459, DOI: 10.1107/S2052520616007447

Generation of crystal structures using known crystal structures as analogues

J. C. Cole, C. R. Groom, M. G. Read, I. Giangreco, P. McCabe, A. M. Reilly, G. P. Shields, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 530-541, DOI: 10.1107/S2052520616006533

Protein-ligand informatics force field (PLIff): Toward a fully knowledge driven "force field" for biomolecular interactions

M. L. Verdonk, R. F. Ludlow, I. Giangreco, P. C. Rathi, J. Med. Chem., 2016, 59 6891-6902, DOI: 10.1021/acs.jmedchem.6b00716

It isn’t, it is: The C-H…X (X = O, N, F, Cl) interaction really is significant in crystal packing

R. Taylor, Cryst. Growth Des., 2016, 16 4165-4168, DOI: 10.1021/acs.cgd.6b00736

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

D. Bibelayi, A. Lundemba, F. H. Allen, P. T. A. Galek, J. Pradon, A. Reilly, C. Groom, Z. Yav, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 317-325, DOI: 10.1107/S2052520616003644

Defining the scholarly commons - reimagining research communication. Report of Force11 SCWG Workshop, Madrid, Spain, February 25-27, 2016

B. Kramer, J. Bosman, M. Ignac, C. Kral, T. Kalleinen, P. Koskinen, I. Bruno, A. Buckland, S. Callaghan, R. Champieux, C. Chapman, S. Hagstrom, M. Martone, F. Murphy, D. P. O'Donnell, Research Ideas and Outcomes 2, 2016, e9340, DOI: 10.3897/rio.2.e9340

Identifying interactions that determine fragment binding at protein hotspots

C. J. Radoux, T. S. G. Olsson, W. R. Pitt, C. R. Groom, T. L. Blundell, J. Med. Chem., 2016, 59 4314-4325, DOI: 10.1021/acs.jmedchem.5b01980

Interactive and versatile navigation of structural databases

O. Korb, B. Kuhn, J. Hert, N. Taylor, J. Cole, C. Groom, M. Stahl, J. Med. Chem., 2016, 59 4257-4266, DOI: 10.1021/acs.jmedchem.5b01756

Navigating the solid form landscape with structural informatics

P. T. A. Galek, E. Pidcock, P. A. Wood, N. Feeder, F. H. Allen, Computational Approaches in Pharmaceutical Solid State Chemistry, 2016, 15-35, DOI: 10.1002/9781118700686.ch2

Molecular interactions in crystal structures with Z’ > 1

R. Taylor, J. C. Cole, C. R. Groom, Cryst. Growth Des., 2016, 16 2988-3001, DOI: 10.1021/acs.cgd.6b00355

Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks

A. G. P. Maloney, P. A. Wood, S. Parsons, CrystEngComm, 2016, 18 3273-3281, DOI: 10.1039/C6CE00555A

Knowledge-based optimization of molecular geometries using crystal structures

J. C. Cole, C. R. Groom, O. Korb, P. McCabe, G. Shields, J. Chem. Inf. Model., 2016, 56 652-661, DOI: 10.1021/acs.jcim.5b00712

Outcome of the first wwPDB/CCDC/D3R ligand validation workshop

Paul D. Adams, Kathleen Aertgeerts, Cary Bauer, Jeffrey A. Bell, Helen M. Berman, Talapady N. Bhat, Jeff M. Blaney, Evan Bolton, Gerard Bricogne, David Brown, Stephen K. Burley, David A. Case, Kirk L. Clark, Tom Darden, Paul Emsley, Victoria A. Feher, Zukang Feng, Colin R. Groom, Seth F. Harris, Jorg Hendle, Thomas Holder, Andrzej Joachimiak, Gerard J. Kleywegt, Tobias Krojer, Joseph Marcotrigiano, Alan E. Mark, John L. Markley, Matthew Miller, Wladek Minor, Gaetano T. Montelione, Garib Murshudov, Atsushi Nakagawa, Haruki Nakamura, Anthony Nicholls, Marc Nicklaus, Robert T. Nolte, Anil K. Padyana, Catherine E. Peishoff, Susan Pieniazek, Randy J. Read, Chenghua Shao, Steven Sheriff, Oliver Smart, Stephen Soisson, John Spurlino, Terry Stouch, Radka Svobodova, Wolfram Tempel, Thomas C. Terwilliger, Dale Tronrud, Structure (Cambridge,MA,U. S. ), 2016, 24 502-508, DOI: 10.1016/j.str.2016.02.017

The Cambridge Structural Database

C. R. Groom, I. J. Bruno, M. P. Lightfoot, S. C. Ward, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2016, 72 171-179, DOI: 10.1107/S2052520616003954

Impact of mixed solvent on co-crystal solubility, ternary phase diagram, and crystallization scale up

T. Munshi, B. Redha, N. Feeder, P. Meenan, N. Blagden, Cryst. Growth Des., 2016, 16 1817-1823, DOI: 10.1021/acs.cgd.5b00908

H-bond competition experiments in solution and the solid state

J. McKenzie, N. Feeder, C. A. Hunter, CrystEngComm, 2016, 18 394-397, DOI: 10.1039/C5CE02223A