2018

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