Items where Division is "Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
School of Chemistry > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2015
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Number of items: 39.
Article
VUV excitation of a vibrational wavepacket in D2 measured through strong-field dissociative ionization - A.R Bainbridge, J. Harrington, A. Kirrander, C. Cacho, E. Springate, W.A. Bryan and R. Minns
Type: Article
| 2015
Interaction of the antimicrobial peptide polymyxin b1 with both membranes of E. coli: a molecular dynamics study - Nils Berglund, Thomas J. Piggot, Damien Jefferies, Richard B. Sessions, Peter J. Bond and Syma Khalid
Type: Article
| 2015
Type: Article
| 2015
Direct validation of the single step classical to quantum free energy perturbation - Christopher Cave-Ayland, Chris-Kriton Skylaris and Jonathan W. Essex
Type: Article
| 2015
An accurate in vitro model of the E. coli envelope - Luke A. Clifton, Stephen A. Holt, Arwel V. Hughes, Emma L. Daulton, Wanatchaporn Arunmanee, Frank Heinrich, Syma Khalid, Damien Jefferies, Timothy R. Charlton, John R.P. Webster, Christian J. Kinane and Jeremy H. Lakey
Type: Article
| 2015
Membrane protein structure, function, and dynamics: a perspective from experiments and theory - Zoe Cournia, Toby W. Allen, Ioan Andricioaei, Bruno Antonny, Daniel Baum, Grace Brannigan, Nicolae-Viorel Buchete, Jason T. Deckman, Lucie Delemotte, Coral del Val, Ran Friedman, Paraskevi Gkeka, Hans-Christian Hege, Jérôme Hénin, Marina A. Kasimova, Antonios Kolocouris, Michael L. Klein, Syma Khalid, M. Joanne Lemieux, Norbert Lindow, Mahua Roy, Jana Selent, Mounir Tarek, Florentina Tofoleanu, Stefano Vanni, Sinisa Urban, David J. Wales, Jeremy C. Smith and Ana-Nicoleta Bondar
Type: Article
| 2015
| Item not available on this server.
Static and lattice vibrational energy differences
between polymorphs - Graeme M. Day and Jonas Nyman
Type: Article
| 2015
A theoretical investigation of the atmospherically important reaction between chlorine atoms and formic acid: Determination of the reaction mechanism and calculation of the rate coefficient at different temperatures - John Dyke, Maggie Ng, Daniel Mok and Edmond Lee
Type: Article
| 2015
| Item availability restricted.
Spectroscopic chemical insights leading to the design of versatile sustainable composites for enhanced marine application - Agnieszka S. Dzielendziak, J. Blake, R. Bounds, K.A. Wilkinson, M. Carravetta, A.R. Chambers, C-K. Skylaris and R. Raja
Type: Article
| 2015
Highly unusual triangular crystals of theophylline: The influence of solvent on the growth rates of polar crystal faces - Mark D. Eddleston, Katarzyna E. Hejczyk, Andrew M.C. Cassidy, H P.G. Thompson, Graeme M. Day and William Jones
Type: Article
| 2015
Training Schrödinger’s cat: quantum optimal control - Steffen J. Glaser, Ugo Boscain, Tommaso Calarco, Christiane P. Koch, Walter Köckenberger, Ronnie Kosloff, Ilya Kuprov, Burkhard Luy, Sophie Schirmer, Thomas Schulte-Herbrüggen, Dominique Sugny and Frank K. Wilhelm
Type: Article
| 2015
Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories - David Goodwin and Ilya Kuprov
Type: Article
| 2015
Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy - Boris Gouilleux, Laetitia Rouger, Benoît Charrier, Ilya Kuprov, Serge Akoka, Jean-Nicolas Dumez and Patrick Giraudeau
Type: Article
| 2015
| Item not available on this server.
In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation - Alan Gray, Oliver G. Harlen, Sarah A. Harris, Syma Khalid, Yuk Ming Leung, Richard Lonsdale, Adrian J. Mulholland, Arwen R. Pearson, Daniel J. Read and Robin A. Richardson
Type: Article
| 2015
| Item not available on this server.
Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation - Kreshnik Hoxha, David H. Case, Graeme M. Day and Timothy J. Prior
Type: Article
| 2015
The membranes of Gram-negative bacteria: progress in molecular modelling and simulation - Syma Khalid, Nils Berglund, Daniel Holdbrook, Yung Leung and Jamie Parkin
Type: Article
| 2015
| Item not available on this server.
Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-y-butyrolactone - Andreas Kolmer, Luke J. Edwards, Ilya Kuprov and Christina M. Thiele
Type: Article
| 2015
What is the price of open-source software? - Anna I. Krylov, John M. Herbert, Filipp Furche, Martin Head-Gordon, Peter J. Knowles, Roland Lindh, Frederick R. Manby, Peter Pulay, Chris-Kriton Skylaris and Hans-Joachim Werner
Type: Article
| 2015
| Item not available on this server.
Anomalous nuclear overhauser effects in carbon-substituted aziridines: scalar cross-relaxation of the first kind - Ilya Kuprov, David M. Hodgson, Johannes Kloesges, Christopher I. Pearson, Barbara Odell and Timothy D.W. Claridge
Type: Article
| 2015
The nucleotide capture region of alpha hemolysin: insights into nanopore design for DNA sequencing from molecular dynamics simulations - Richard Manara, Susana Tomasio and Syma Khalid
Type: Article
| 2015
| Item not available on this server.
Free-energy calculations reveal the subtle differences in the interactions of DNA bases with ?-hemolysin - Richard M. A. Manara, Andrew T. Guy, E. Jayne Wallace and Syma Khalid
Type: Article
| 2015
| Item not available on this server.
DNA sequencing with MspA: molecular dynamics simulations reveal free-energy differences between sequencing and non-sequencing mutants - Richard M.A. Manara, E. Jayne Wallace and Syma Khalid
Type: Article
| 2015
A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the atmosphere - Maggie Ng, Daniel Mok, Edmond Lee and John Dyke
Type: Article
| 2015
| Item availability restricted.
Molecular simulations of gram-negative bacterial membranes: a vignette of some recent successes - Jamie Parkin, Matthieu Chavent and Syma Khalid
Type: Article
| 2015
| Item not available on this server.
Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns - Maximillian J.S. Phipps, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Type: Article
| 2015
Water sites, networks, and free energies with grand canonical Monte Carlo - Gregory A. Ross, Michael S. Bodnarchuk and Jonathan W. Essex
Type: Article
| 2015
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code - Francis P. Russell, Karl A. Wilkinson, Paul H.J. Kelly and Chris-Kriton Skylaris
Type: Article
| 2015
A “stepping stone” approach for obtaining quantum free energies of hydration - Christopher Sampson, Thomas Fox, Christofer S. Tautermann, Christopher Woods and Chris Skylaris
Type: Article
| 2015
The reaction between CH3O2 and BrO radicals: a new source of upper troposphere-lower stratosphere hydroxyl radicals - Dudley Shallcross, Kimberley Leather, Asan Bacak, Ping Xiao, Edmond Lee, Maggie Ng, Daniel Mok, John Dyke, Martyn Chipperfield, M. Anwar Khan and Carl Percival
Type: Article
| 2015
| Item availability restricted.
Membrane recognition and dynamics of the RNA Degradosome - Patrick H. Viollier, Henrik Strahl, Catherine Turlan, Syma Khalid, Peter J. Bond, Jean-Marie Kebalo, Pascale Peyron, Leonora Poljak, Marie Bouvier, Leendert Hamoen, Ben F. Luisi and Agamemnon J. Carpousis
Type: Article
| 2015
Conference or Workshop Item
Towards laser driven table-top coherent diffractive X-ray microscopy of cultured hippocampal neurons - Peter D. Baksh, Michal Odstrčil, Aaron Parsons, Rachel Card, Stuart Boden, William Brocklesby and J.G. Frey
Type: Conference or Workshop Item
| 2015
The importance of understanding electrodynamics in understanding field effect biosensors - Benjamin Lowe, Yasushi Shibuta, Toshiya Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item
| 2015
| Item not available on this server.
Investigation of the complex water-biomolecule-silica interface via molecular dynamics simulations - Benjamin Lowe, Yasushi Shibuta, Toshiya Sakata, Chris-Kriton Skylaris and Nicolas Green
Type: Conference or Workshop Item
| 2015
| Item not available on this server.
Chiral phenomena in toroidal metamaterials - Timothy A. Raybould, V.A. Fedotov, N. Papasimakis, Ilya Kuprov, I. Youngs, W.T. Chen, D.P. Tsai and N.I. Zheludev
Type: Conference or Workshop Item
| 2015
Dataset
Type: Dataset
| 2015
| University of Southampton
Type: Dataset
| 2015
| University of Southampton
Type: Dataset
| 2015
| University of Southampton
Type: Dataset
| 2015
| University of Southampton
Type: Dataset
| 2015
| University of Southampton