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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: 27.

Auer, Renate, Tollinger, Martin, Kuprov, Ilya, Konrat, Robert and Kloiber, Karin (2011) Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange Journal of Biomolecular NMR, 51, (1-2), pp. 35-47. (doi:10.1007/s10858-011-9539-8).

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), pp. 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), pp. 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), pp. 696-700. (doi:10.1039/C0SC00533A).

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), pp. 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), pp. 12808-12816. (doi:10.1039/C1CP20927B).

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

Dias, David M., Teixeira, João M. C., Kuprov, Ilya, New, Elizabeth J., Parker, David and Geraldes, Carlos F. G. C. (2011) Enantioselective binding of a lanthanide(iii) complex to human serum albumin studied by 1H STD NMR techniques Organic & Biomolecular Chemistry, 9, (14), pp. 5047-5050. (doi:10.1039/C1OB05524K).

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), p. 43001. (doi:10.1209/0295-5075/95/43001).

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), pp. 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), pp. 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), pp. 972-981. (doi:10.1021/cg1016388).

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

Harvey, Peter, Kuprov, Ilya and Parker, David (2011) Lanthanide complexes as paramagnetic probes for 19F magnetic resonance European Journal of Inorganic Chemistry, 2012, (12), pp. 2015-2022. (doi:10.1002/ejic.201100894).

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).

Hogben, H.J., Hore, P.J. and Kuprov, Ilya (2011) Multiple decoherence-free states in multi-spin systems Journal of Magnetic Resonance, 211, (2), pp. 217-220. (doi:10.1016/j.jmr.2011.06.001).

Karabanov, Alexander, Kuprov, Ilya, Charnock, G.T.P., van der Drift, Anniek, Edwards, Luke J. and Köckenberger, Walter (2011) On the accuracy of the state space restriction approximation for spin dynamics simulations The Journal of Chemical Physics, 135, (8), 084106-[8 pages]. (doi:10.1063/1.3624564).

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), pp. 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).

Krzystyniak, M., Edwards, Luke J. and Kuprov, Ilya (2011) Destination state screening of active spaces in spin dynamics simulations Journal of Magnetic Resonance, 210, (2), pp. 228-232. (doi:10.1016/j.jmr.2011.03.010).

Kummerlöwe, Grit, Grage, Stephan L., Thiele, Christina M., Kuprov, Ilya, Ulrich, Anne S. and Luy, Burkhard (2011) Variable angle NMR spectroscopy and its application to the measurement of residual chemical shift anisotropy Journal of Magnetic Resonance, 209, (1), pp. 19-30. (doi:10.1016/j.jmr.2010.11.019).

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).

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), pp. 13381-13388. (doi:10.1021/jp207013v). (PMID:21970408).

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), pp. 12483-12486. (doi:10.1002/anie.201106391).

de Fouquieres, P., Schirmer, S.G., Glaser, S.J. and Kuprov, Ilya (2011) Second order gradient ascent pulse engineering Journal of Magnetic Resonance, 212, (2), pp. 412-417. (doi:10.1016/j.jmr.2011.07.023).

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