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
Sladojevich F
(2013)
Mechanistic investigations into the enantioselective Conia-ene reaction catalyzed by cinchona-derived amino urea pre-catalysts and Cu(I).
in Chemistry (Weinheim an der Bergstrasse, Germany)
Latifi R
(2013)
Does hydrogen-bonding donation to manganese(IV)-oxo and iron(IV)-oxo oxidants affect the oxygen-atom transfer ability? A computational study.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Sheshenev AE
(2013)
New chiral zwitterionic phosphorus heterocycles: synthesis, structure, properties and application as chiral solvating agents.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Cortopassi WA
(2015)
Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of the Protein Environment.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Pang J
(2014)
Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Kerridge A
(2011)
Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Hirsch AK
(2014)
Theoretical and structural analysis of long C-C bonds in the adducts of polycyanoethylene and anthracene derivatives and their connection to the reversibility of Diels-Alder reactions.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Clark ER
(2013)
The hydride-ion affinity of borenium cations and their propensity to activate H2 in frustrated Lewis pairs.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Lee D
(2016)
Efficient Preparation of TMSCCl 2 Br and Its Use in Dichlorocyclopropanation of Electron-Deficient Alkenes
in Chemistry - A European Journal
Neu H
(2014)
Dramatic Influence of an Anionic Donor on the Oxygen-Atom Transfer Reactivity of a Mn V -Oxo Complex
in Chemistry - A European Journal
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 |