The Scholarly Commons - principles and practices to guide research communication

J. Bosman, I. J. Bruno, C. Chapman, B. G. Tzovaras, N. Jacobs, B. Kramer, M. Martone, F. Murphy, D. P. O'Donnell, M. Bar-Sinai, S. Hagstrom, J. Utley, L. Veksler, Research Ideas and Outcomes 2, 2018, , DOI: 10.17605/OSF.IO/6C2XT

Should we remediate small molecule structures? If so, who should do it?

C. H. Schwalbe, Cryst. Rev., 2018, 24 217-235, DOI: 10.1080/0889311X.2018.1508209

Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy estimation

L. Iuzzolino, P. McCabe, S. L. Price, J. G. Brandenburg, Faraday Discuss., 2018, 211 275-296, DOI: 10.1039/C8FD00010G

Salts, Cocrystals, and Ionic Cocrystals of a “Simple” Tautomeric Compound

Ting Wang, Joanna S. Stevens, Thomas Vetter, George F. S. Whitehead, Iñigo J. Vitorica-Yrezabal, Hongxun Hao, Aurora J. Cruz-Cabeza, Cryst. Growth Des., 2018, 18 6973, DOI: 10.1021/acs.cgd.8b01159

A Historical Perspective on Crystallography in Croatia and the Career of Biserka Kojić-Prodić from the Viewpoint of the CSD

P. A. Wood, C. A. Tovee, A. G. P. Maloney, S. C. Ward, Croat. Chem. Acta, 2018, 91 149-152, DOI: 10.5562/cca3342

Identification of new allosteric sites and modulators of AChE through computational and experimental tools

C. Roca, C. Requena, V. Sebastian-Perez, S. Malhotra, C. Radoux, C. Perez, A. Martinez, J. A. Paez, T. L. Blundell, N. E. Campillo, J. Enzyme Inhib. Med. Chem., 2018, 33 1034-1047, DOI: 10.1080/14756366.2018.1476502

Deconstruction of crystalline networks into underlying nets: relevance for terminology guidelines and crystallographic databases

C. Bonneau, M. O’Keeffe, D. M. Proserpio, V. A. Blatov, S. R. Batten, S. A. Bourne, M. Soo Lah, J.-G. Eon, S. T. Hyde, S. B. Wiggin, L. Öhrström, Cryst. Growth Des., 2018, 18 3411-3418, DOI: 10.1021/acs.cgd.8b00126

Predicting mechanical properties of crystalline materials through topological analysis

M. J. Bryant, A. G. P. Maloney, R. A. Sykes, CrystEngComm, 2018, 20 2698-2704, DOI: 10.1039/c8ce00454d

Evaluation of analogues of furan-amidines as inhibitors of NQO2

Soraya Alnabulsi, Buthaina Hussein, Elham Santina, Izzeddin Alsalahat, Manikandan Kadirvel, Rachael N.Magwaza, Richard A.Bryce, Carl H.Schwalbe, Alex G.Baldwin, Ilaria Russo, Ian J.Stratford, Sally Freeman, Bioorg. Med. Chem. Lett., 2018, 28 1292-1297, DOI: 10.1016/j.bmcl.2018.03.025

Knowledge-based conformer generation using the Cambridge Structural Database

J. C. Cole, O. Korb, P. McCabe, M. G. Read, R. Taylor, J. Chem. Inf. Model., 2018, 58 615-629, DOI: 10.1021/acs.jcim.7b00697

Note on resonant and non-resonant peaks in electron-atom total scattering cross sections

K.-E. Thylwe, P. McCabe, Commun. Theor. Phys., 2018, 69 28-30, DOI: 10.1088/0253-6102/69/1/28

A chiral di­amine: practical implications of a three-stereoisomer cocrystallization

B.S. Dolinar, K. Samedov, A.G.P. Maloney, R. West, V.N. Khrustalev, I.A. Guzei, Acta Crystallogr. ,Sect. C:Cryst. Struct. Chem., 2018, 74 54, DOI: 10.1107/S2053229617017168

Evaluating competing intermolecular interactions through molecular electrostatic potentials and hydrogen-bond propensities

Bhupinder Sandhu, Ann McLean, Abhijeet S. Sinha, John Desper, Amy A. Sarjeant, Shyam Vyas, Susan M. Reutzel-Edens, Christer B. Aakeröy, Cryst. Growth Des., 2018, 18 466-478, DOI: 10.1021/acs.cgd.7b01458