| Work |
Au. J Kaestner, Au. P Sherwood
The ribosome catalyzes peptide bond formation by providing high ionic strength
Mol Phys 108 (3-4, Sp. Iss. SI) 293-306 (2010) [doi:10.1080/00268970903446764]
CSE STFC |
Au. NM Galea (Dublin U.), Au. DO Scanlon (Dublin U.), Au. P Martin (Dublin U.), Au. P Sherwood (STFC Daresbury Lab.)
Testing iteratomic potentials for QM/MM embedded-cluster calculations on ceria surfaces
e-J. Surf. Sci. Nanotech 7 413-420 (2009) [doi: 10.1380/ejssnt.2009.413]
CSE CSE-CCG STFC |
Au. TPM Goumans (UCL), Au. CRA Catlow (UCL), Au. WA Brown (UCL), Au. J Kaestner (STFC Daresbury Lab.), Au. P Sherwood (STFC Daresbury Lab.)
An embedded cluster study of the formation of water on interstellar dust grains
Phys Chem Chem Phys 11 5431-5436 (2009) [doi: 10.1039/b816905e]
CSE CSE-CCG STFC |
Au. J Kaestner (STFC Daresbury Lab.), Au. JM Carr (STFC Daresbury Lab.), Au. TW Keal (STFC Daresbury Lab.), Au. W Thiel (MPI Muelheim), Au. A Wander (STFC Daresbury Lab.), Au. P Sherwood (STFC Daresbury Lab.)
DL-FIND : an open-source geometry optimizer for atomistic simulations
J Phys Chem (accepted 2009)
CSE CSE-CCG CSE-CMSG STFC |
Au. J Kaestner (Science and Technology Facilities Council), Au. P Sherwood (Science and Technology Facilities Council)
Superlinearly converging dimer method for transition state search
J Chem Phys 128 014106 (2008) [doi:10.1063/1.2815812]
CCLRC CSE CSE-CCG CSE-BIO |
Au. P Sherwood (STFC Daresbury Lab.), Au. BR Brooks, Au. MSP Sansom
Multiscale methods for macromolecular simulations.
Curr Opin Struct Biol 18 (5) 630-640 (2008) [doi:10.1016/j.sbi.2008.07.003]
CCLRC CSE CSE-CCG |
Au. SA Shevlin (University College London), Au. ZX Guo (University College London), Au. HJJ van Dam (Science and Technology Facilities Council), Au. P Sherwood (Science and Technology Facilities Council), Au. CRA Catlow (University College London), Au. AA Sokol (University College London), et al (1)
Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Phys Chem Chem Phys 10 (14) 1944-1959 (2008) [doi:10.1039/b719838h]
CCLRC CSE CSE-CCG |
Au. J Kaestner (CCLRC), Au. S Thiel, Au. HM Senn, Au. P Sherwood (CCLRC), Au. W Thiel
Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding
Journal of Chemical Theory and Computation 3 1064-1072 (2007) [doi:10.1021/ct600346p]
CCLRC CSE CSE-CCG |
Pr.Au. JMH Thomas (STFC), Au. J Kewley (STFC), Au. RJ Allan (STFC), Au. JM Rintelman (STFC), Au. P Sherwood (STFC), Au. CL Bailey (STFC), et al (7)
Experiences with different middleware solutions on the NW-GRID
Proc. UK e-Science All Hands meeting 2007 (AHM 2007), Nottingham, UK e-Science All Hands meeting 2007 (AHM 2007), Nottingham, 10-13 Sep 2007 [application/pdf] [application/vnd.ms-powerpoint]
CCLRC CSE ESC ESC-GTG CSE-CCG CSE-CMSG ESC - SCT |
Au. JMH Thomas (STFC Daresbury Lab.), Au. R Tyer (STFC Daresbury Lab.), Au. RJ Allan (STFC Daresbury Lab.), Au. JM Rintelman (STFC Daresbury Lab.), Au. P Sherwood (STFC Daresbury Lab.), Au. MT Dove (Cambridge U.), et al (5)
Science carried out as part of the NW-GRID project using the eMinerals infrastructure
Proc. UK e-Science All Hands Meeting 2007 (AHM 2007), Nottingham, UK eScience All Hands Meeting (AHM 2007), Nottingham, 10-13 Sep 2007 [application/pdf] [application/pdf]
CSE ESC ESC-GTG CSE-CCG STFC |
Au. MR de Jonge (MolMo Services BVBA), Au. HM Vinkers (MolMo Services BVBA), Au. JH van Lenthe (Utrecht U.), Au. F Daeyaert (MolMo Services BVBA), Au. IJ Bush (Science and Technology Facilities Council), Au. HJJ van Dam (Science and Technology Facilities Council), et al (6)
Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening
Proc. The 3rd International Symposium on Computational Life Science (CompLife 2007), Utrecht, 04-05 Oct 2007, AIP Conference Proceedings 940, pp 168-178 [doi:10.1063/1.2793399]
CCLRC CSE CSE-CCG CSE-HEC |
Au. GM Espallargas, Au. L Brammer, Au. P Sherwood (CCLRC)
Designing Intermolecular Interactions between Halogenated Peripheries of Inorganic and Organic Molecules: Electrostatically Directed M-X....X'-C Halogen Bonds*
Angew Chem Int Ed Eng 45 435-440 (2006) [doi:10.1002/anie.200502586]
CCLRC CSE CSE-CCG |
Au. AA Sokol (The Royal Institution of Great Britain, London), Au. SA French (Johnson Matthey Technology Centre, Reading), Au. ST Bromley (Departament de Quimica Fisica, Universitat de Barcelona), Au. CRA Catlow (The Royal Institution of Great Britain, London), Au. HJJ van Dam (STFC), Au. P Sherwood (STFC)
Point defects in ZnO
Proc. Faraday Discussion 134: Atomic Transport and Defect Phenomena in Solids, Guildford, 10-12 Jul 2006, Faraday Disc 134 267-282 (2006) [doi:10.1039/b607406e]
CCLRC CSE CSE-CCG |
Au. J To (Royal Institution London), Au. AA Sokol (Royal Institution London), Au. SA French (Royal Institution London), Au. CRA Catlow (University College London), Au. P Sherwood (CCLRC), Au. HJJ van Dam (CCLRC)
Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion
Angew Chem 118 1663 (2006) [doi:10.1002/ange.200503006]
CCLRC CSE CSE-CCG |
Au. J To (Royal Institution London), Au. P Sherwood (CCLRC), Au. AA Sokol (Royal Institution London), Au. IJ Bush (CCLRC), Au. CRA Catlow (University College London), Au. HJJ van Dam (CCLRC), et al (2)
QM/MM Modelling of the TS-1 Catalyst using HPCx
J Mater Chem 16 (20) 1919-1926 (2006) [doi:10.1039/b601089j]
CCLRC CSE CSE-CCG CSE-HEC |
Au. HJJ van Dam (STFC), Au. MF Guest (STFC), Au. P Sherwood (STFC), Au. JMH Thomas (STFC), Au. JH van Lenthe (Utrecht University), Au. JNJ van Lingen (Utrecht University), et al (2)
Large Scale Electronic Structure Calculations in the Study of the Condensed Phase
Proc. World Association of Theoretical and Computational Chemists 2005: Modelling Structure and Reactivity (WATOC'05), Cape Town, 16-21 Jan 2005, J Mol Struct (Theochem) 771 33-41 (2006) [doi:10.1016/j.theochem.2006.04.040]
CCLRC CSE CSE-CCG CSE-CMSG CSE-HEC |
Au. P Couch (CCLRC), Au. P Sherwood (CCLRC), Au. SA Sufi (CCLRC), Au. I Todorov (Cambridge U.), Au. R Allan (CCLRC), Au. P Knowles (Cardiff U.), et al (3)
Towards Data Integration for Computational Chemistry
Proc. UK e-Science All Hands Meeting 2005 (AHM2005), Nottingham, UK, 19-22 Sep 2005 [application/pdf]
CCLRC CSE ESC CSE-CCG |
Au. MF Guest (CCLRC), Au. IJ Bush (CCLRC), Au. HJJ van Dam (CCLRC), Au. P Sherwood (CCLRC), Au. JMH Thomas (CCLRC), Au. JH van Lenthe (Utrecht University), et al (2)
The GAMESS-UK electronic structure package: algorithms, developments and applications
Mol Phys 103 (6-8) 719-747 (2005) [doi:10.1080/00268970512331340592]
CCLRC CSE CSE-CCG CSE-HEC |
Au. J Hein, Au. F Reid, Au. L Smith, Au. I Bush, Au. MF Guest, Au. P Sherwood
On the performance of molecular dynamics applications on current high-end systems
Philosophical Transactions: Mathematical, Physical and Engineering Sciences 363 1987-1998 (2005) [doi:10.1098/rsta.2005.1624]
CCLRC CSE CSE-CCG CSE-HEC |
Au. F Zordan, Au. L Brammer, Au. Paul Sherwood (CCLRC)
Supramolecular chemistry of halogens: complementary features of inorganic (M-X) and organic (C-X') halogens applied to M-X...X'-C halogen bond formation
J Am Chem Soc 127 5979-89 (2005) [doi:10.1021/ja0435182]
CCLRC CSE CSE-CCG |
