EPSRC UK National Service for Computational Chemistry Software
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
The NSCCS provides a complete service for experimentalists, including an initial scientific consultation to recommend appropriate methods and software packages for their problem, training on these packages and finally providing experimentalists with hardware resources on which to run their calculations - a level of support which is normally not available locally. The NSCCS also provides invaluable support to young computational chemists who are just embarking on their careers, computational chemists who carry out most of their research on local facilities but need access to a particular software package not available locally, and joint computational/experimental chemists who prefer to focus their efforts on maintaining state-of-the-art experimental laboratories and to make use of the NSCCS facilities to run their computations. The NSCCS has a rigorous peer-review process. All applications (with the exception of those requesting pump-priming time only) will be peer-reviewed by referees chosen by the Service Manager. Referees will be selected from past or present users of the Service and/or other computational chemists around the UK. The Service prides itself on its fast turnaround time of referees' reports, which is normally within two to four weeks of an application being received. The current facility, which developed from a well-established base in quantum chemistry software, supports nearly 30 software packages in their most recent versions. At least half of these are not available on any other central computing resource in the UK. At present, approximately half of the software holdings are in the quantum chemistry area and the rest are simulation and solid-state packages. Many of the materials and biological chemistry packages have been installed over the past few years to encourage users from these communities to use the Service. Our software holdings are now more extensive than ever and represent a library of state-of-the-art codes. Over the next five years, we plan to continue to support this breadth of software, upgrading to the newest versions as they appear and adding further packages as demand dictates. The NSCCS training programme was first introduced in 2001 and this is now an integral part of the NSCCS. Our training program has had a major impact on the ability of users around the UK to use the available software packages. The Service runs one-to-one training sessions for its users throughout the year, and three or four software workshops per year that are open to all UK academics. The two types of training serve different purposes and both have become an essential part of the Service.
Planned Impact
See:Tender for: A Computational Chemistry Facility & Service EPSRC Reference: RCUK / D / EPSRC / Facilities / CCS / 10 OJEU Reference: 162861-2010
Organisations
People |
ORCID iD |
Michael Robb (Principal Investigator) | |
Peter Oliver (Co-Investigator) |
Publications
Izod K
(2011)
Hypervalent Sulfur-Functionalized Diphosphagermylene and Diphosphastannylene Compounds
in Organometallics
Izod K
(2015)
Impact of a rigid backbone on the structure of an agostically-stabilised dialkylstannylene: isolation of an unusual bridged stannyl-stannylene.
in Chemical communications (Cambridge, England)
Jackson KE
(2015)
a- and a'-Lithiation-Electrophile Trapping of N-Thiopivaloyl and N-tert-Butoxythiocarbonyl a-Substituted Azetidines: Rationalization of the Regiodivergence Using NMR and Computation.
in The Journal of organic chemistry
Janssen MH
(2014)
Detecting chirality in molecules by imaging photoelectron circular dichroism.
in Physical chemistry chemical physics : PCCP
Jarowski PD
(2014)
Two states are not enough: quantitative evaluation of the valence-bond intramolecular charge-transfer model and its use in predicting bond length alternation effects.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Jastrzebski R
(2014)
Experimental and computational evidence for the mechanism of intradiol catechol dioxygenation by non-heme iron(III) complexes.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Ji L
(2015)
Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?
in Chemistry (Weinheim an der Bergstrasse, Germany)
Johnston CP
(2014)
Catalytic enantioselective synthesis of indanes by a cation-directed 5-endo-trig cyclization.
in Nature chemistry
Jones MD
(2015)
Metal influence on the iso- and hetero-selectivity of complexes of bipyrrolidine derived salan ligands for the polymerisation of rac-lactide.
in Chemical science
Jones MD
(2014)
Zirconium complexes of bipyrrolidine derived salan ligands for the isoselective polymerisation of rac-lactide.
in Chemical communications (Cambridge, England)
Jorgensen C
(2016)
Energetics of Ion Permeation in an Open-Activated TRPV1 Channel.
in Biophysical journal
Jorgensen C
(2016)
Lateral Fenestrations in K(+)-Channels Explored Using Molecular Dynamics Simulations.
in Molecular pharmaceutics
Karabencheva TG
(2014)
How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase?
in Molecular bioSystems
Karabencheva-Christova T
(2014)
Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine - a Powerful Protein Kinase Inhibitor
in Zeitschrift für Naturforschung A
Karabencheva-Christova TG
(2013)
Conformational effects on the circular dichroism of Human Carbonic Anhydrase II: a multilevel computational study.
in PloS one
Karamzadeh B
(2014)
Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction.
in Physical chemistry chemical physics : PCCP
Kerpal C
(2013)
Structures of platinum oxide clusters in the gas phase.
in The journal of physical chemistry. A
Kerridge A
(2013)
A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency.
in Physical chemistry chemical physics : PCCP
Kerridge A
(2014)
f-Orbital covalency in the actinocenes (An = Th-Cm): multiconfigurational studies and topological analysis
in RSC Adv.
Kerridge A
(2011)
The coordination of Sr2+ by hydroxide: a density functional theoretical study.
in Dalton transactions (Cambridge, England : 2003)
Kerridge A
(2013)
Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study.
in Dalton transactions (Cambridge, England : 2003)
Kerridge A
(2011)
Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Khan M
(2016)
A modelling study of the atmospheric chemistry of DMS using the global model, STOCHEM-CRI
in Atmospheric Environment
King AK
(2015)
Facile, Catalytic Dehydrocoupling of Phosphines Using ß-Diketiminate Iron(II) Complexes.
in Chemistry (Weinheim an der Bergstrasse, Germany)
King AW
(2013)
The stability of S-states of unit-charge Coulomb three-body systems: from H- to H2(+).
in The Journal of chemical physics
Description | We are a national service and there have been many discoveries by our users. Below are selected recent publications reported by our users that have been published in high impact journals. C. R. S. Mooney, M. A. Parkes, A. Iskra and H. H. Fielding, "Controlling Radical Formation in the Photoactive Yellow Protein Chromophore", Angew. Chem. Int. Ed., 54, 1-5, 2015. DOI: 10.1002/anie.201500549 C. P. Johnston, A. Kothari, T. Sergeieva, S. I. Okovytyy, K. E. Jackson, R. S. Paton, R. S. and M. D. Smith, "Catalytic Enantioselective Synthesis of Indanes via Cation-Directed 5-Endo-Trig Cyclization", Nature Chem., 7, 171-178, 2015. DOI: 10.1038/nchem.2150 R. N. Straker, Q. Peng, A. Mekareeya, R. S. Paton and E. A. Anderson, "Computational Ligand Design-guided Enantio- and Diastereoselective Cycloisomerization", Nature Communications, 7, art. no. 10109, 2015. DOI: 10.1038/ncomms10109 L. Burroughs, L. Eccleshare, J. Ritchie, O. Kulkarni, B. Lygo, S. Simon Woodward and W. Lewis, "One-Pot Cannizzaro Cascade Synthesis of ortho-Fused Cycloocta-2,5-dien-1-ones from 2-Bromo(hetero)aryl Aldehydes", Angew. Chem. Int. Ed., 54, 10648-10651, 2015. DOI: 10.1002/anie.201505347 A. D. Gammack Yamagata, S. Datta, L. Stegbauer, R. S. Paton and D. J. Dixon, "Enantioselective Intramolecular Organocatalytic Michael Addition Reactions to a,ß-Unsaturated Esters; A Desymmetrization Strategy to the Morphan Scaffold", Angew. Chem. Int. Ed., 127, 4981-4985, 2015. DOI: 10.1002/ange.201411924 |
Exploitation Route | We are a national service so it would be impossible to answer this considered how many users we have. Please refer to our users' case studies for details on how their findings have been put to use. There are case studies on our web site that highlight how NSCCS has enhanced our user's research through our training, computational resources and support. See: http://www.nsccs.ac.uk/casestudies.php |
Sectors | Chemicals,Education,Energy,Environment,Pharmaceuticals and Medical Biotechnology,Other |
URL | http://www.nsccs.ac.uk/casestudies.php |