Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2011

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Number of items: 20.

B

Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta and Zhitkov, Ilia K. (2011) Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test. Acta Crystallographica Section B: Structural Science, 67, (6), 535-551. (doi:10.1107/S0108768111042868).

Beierlein, Frank R., Michel, Julien and Essex, Jonathan W. (2011) A simple QM/MM approach for capturing polarization effects in protein−ligand binding free energy calculations. The Journal of Physical Chemistry B, 115, (17), 4911-4926. (doi:10.1021/jp109054j).

Belenguer, Ana M., Friščić, Tomislav, Day, Graeme M. and Sanders, Jeremy K. M. (2011) Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis. Chemical Science, 2, (4), 696-700. (doi:10.1039/C0SC00533A).

C

Craig, Ian R., Pfleger, Christopher, Gohlke, Holger, Essex, Jonathan W. and Spiegel, Katrin (2011) Pocket-space maps to identify novel binding-site conformations in proteins. Journal of Chemical Information and Modeling, 51, (10), 2666-2679. (doi:10.1021/ci200168b).

Cruz-Cabeza, Aurora J., Day, Graeme M. and Jones, William (2011) Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine. Physical Chemistry Chemical Physics, 13, (28), 12808-12816. (doi:10.1039/C1CP20927B).

D

Day, Graeme M. (2011) Current approaches to predicting molecular organic crystal structures. Crystallography Reviews, 17, (1), 3-52. (doi:10.1080/0889311X.2010.517526).

Dziedzic, J., Helal, H. H., Skylaris, C.-K., Mostofi, A. A. and Payne, M. C. (2011) Minimal parameter implicit solvent model for ab initio electronic-structure calculations. EPL (Europhysics Letters), 95, (4), 43001. (doi:10.1209/0295-5075/95/43001).

F

Fox, Stephen, Wallnoefer, Hannes G., Fox, Thomas, Tautermann, Christofer S. and Skylaris, Chris-Kriton (2011) First principles-based calculations of free energy of binding: application to ligand binding in a self-assembling superstructure. Journal of Chemical Theory and Computation, 7, (4), 1102-1108. (doi:10.1021/ct100706u).

Fox, Stephen J., Pittock, Chris, Fox, Thomas, Tautermann, Christofer S., Malcolm, Noj and Skylaris, Chris-Kriton (2011) Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules. The Journal of Chemical Physics, 135, (22), 224107-[13pp]. (doi:10.1063/1.3665893).

Frey, Jeremy G. and Bird, Colin L. (2011) Web-based services for drug design and discovery. Expert Opinion on Drug Discovery, 6, (9), 885-895. (doi:10.1517/17460441.2011.598924). (PMID:22646212).

Friščić, Tomislav, Reid, David G., Day, Graeme M., Duer, Melinda J. and Jones, William (2011) Effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers. Crystal Growth & Design, 11, (4), 972-981. (doi:10.1021/cg1016388).

Friščić, Tomislav and Day, Graeme M. (2011) Dynamic behaviour in the solid state. CrystEngComm, 13, (13), 4303-4303. (doi:10.1039/C1CE90037D).

H

Hine, Nicholas, Robinson, Mark, Haynes, Peter, Skylaris, Chris-Kriton, Payne, Mike and Mostofi, Arash (2011) Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals. Physical Review B, 83, (19), 195102-[10 pages]. (doi:10.1103/PhysRevB.83.195102).

Hine, Nicholas D.M., Dziedzic, Jacek, Haynes, Peter D. and Skylaris, Chris-Kriton (2011) Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory. The Journal of Chemical Physics, 135, (20), 204103-[17pp]. (doi:10.1063/1.3662863).

J

Jones, James T.A., Holden, Daniel, Mitra, Tamoghna, Hasell, Tom, Adams, Dave J., Jelfs, Kim E., Trewin, Abbie, Willock, David J., Day, Graeme M., Bacsa, John, Steiner, Alexander and Cooper, Andrew I. (2011) On-off porosity switching in a molecular organic solid. Angewandte Chemie International Edition, 50, (3), 749-753. (doi:10.1002/anie.201006030).

K

Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C., Price, Sarah L., Galek, Peter T.A., Day, Graeme M. and Cruz-Cabeza, Aurora J. (2011) Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. [in special issue: A priori Performance Predictions] International Journal of Pharmaceutics, 418, (2), 168-178. (doi:10.1016/j.ijpharm.2011.03.058). (PMID:21497184).

Kowalczykowski, Stephen Charles, Cole, Daniel J., Rajendra, Eason, Roberts-Thomson, Meredith, Hardwick, Bryn, McKenzie, Grahame J., Payne, Mike C., Venkitaraman, Ashok R. and Skylaris, Chris-Kriton (2011) Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity. PLoS Computational Biology, 7, (7), e1002096. (doi:10.1371/journal.pcbi.1002096).

O

Orsi, Mario and Essex, Jonathan W., Fraternali, Franca (ed.) (2011) The ELBA force field for coarse-grain modeling of lipid membranes. PLoS ONE, 6, (12), e28637. (doi:10.1371/journal.pone.0028637).

P

Piggot, Thomas J., Holdbrook, Daniel A. and Khalid, Syma (2011) Electroporation of the E. coli and S. Aureus membranes: molecular dynamics simulations of complex bacterial membranes. The Journal of Physical Chemistry B, 115, (45), 13381-13388. (doi:10.1021/jp207013v). (PMID:21970408).

Y

Yan, Dongpeng, Delori, Amit, Lloyd, Gareth O., Friščić, Tomislav, Day, Graeme M., Jones, William, Lu, Jun, Wei, Min, Evans, David G. and Duan, Xue (2011) A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials. Angewandte Chemie International Edition, 50, (52), 12483-12486. (doi:10.1002/anie.201106391).

This list was generated on Fri Aug 22 00:57:04 2014 BST.