South–West Computational Chemists Conference 2009

This year's meeting of the South-West Computational Chemists will be held at the School of Chemistry, University of Southampton, on 16 September 2009. There are no registration formalities, and 'South-West' has traditionally been defined to include anyone who feels inclined to come.

 

The talks (see Scientific Programme below) will be held in Lecture Room 1 (Room 2001, Building 27). For each speaker 25 minutes have been allocated (20 minutes for the talk and 5 minutes for questions). The speakers are kindly requested to not exceed this time.

Scientific Programme

 

13:30

Introduction

 

13.35

John Mc Geagh (Bristol)

Enzyme dynamics, stability and activity: Comparative Analysis of Mesophilic and Thermophilic Citrate Synthase
14:00 Stephen Nolan (Bristol) Electron Correlation in Solids

14:25

Corrine Arrouvel (Bath)

Atomic-Scale Insight into Lithium Migration, Surfaces and nanotubes of TiO2-B
14:50 Sharon Booyens (Cardiff) A DFT study on the influence of C on the interaction of CO with Fe(111)
15:15 Otello M. Roscioni (Southampton)

Electronic structure calculations of rhodium carbonyl complexes

15.40

Tea and posters (lower ground floor foyer of buildings 29/30)

 

16:20

Claire Mc Mullin (Bristol)

Evolution of Ligand Knowledge Bases: Computing Ligand Effects in the Buchwald-Hartwig Amination Reaction
16:45 David Case (Bristol) Coupled and independent pair theories of electron correlation in small molecules
17:10 Quintin  Hill (Southampton) Hartree-Fock exchange in the ONETEP linear-scaling DFT program
17:35 Genevieve Clapton (Southampton) Computational investigation of the role of drug resistant mutations in BCR-ABL

18.00

Refreshments and posters (lower ground floor foyer of buildings 29/30)

 

List of posters

The poster session will be held at the foyer of buildings 29 and 30 (this is the lower ground floor of the buildings, which are connected). Poster boards (A0 size, portrait) will be available from 12:30 for the participants to erect their posters. The participants are requested to attach their posters to the boards with the velcro stickers that will be provided.

Name Surname Group Institution Title
Corrine Arrouvel (Dr) Saiful Islam Bath Atomic-Scale Insight into Lithium Migration, Surfaces and nanotubes of TiO2-B
Pooja Panchmatia (Dr) Saiful Islam Bath Ionic Defect Modelling of Si/Ge-based Apatites for Potential Fuel Cell Applications
Paul Weaver Saiful Islam Bath Atomistic Modelling of Defects and Ion Transport in Layered SrFeO2
Mahmoud

Soliman

 Ian Williams Bath Glycosidase mechanistic insight from QM/MM simulation
Narin Lawan Adrian Mulholland Bristol
Richard Lonsdale (Dr) Adrian Mulholland Bristol Cytochrome P450 reactivity and specificity from QM/MM mechanistic modelling
Katie Shaw Adrian Mulholland Bristol Developing QM/MM methods for binding free energy predictions
Stephen  Nolan Fred Manby and Neil Alan Bristol Electron Correlation in Solids
Jesus Jover  Modrego (Dr) Natalie Fey Bristol
Kara Howard David Willock Cardiff Gold nanoparticles on oxide supports for oxidation catalysis
Adam Thetford David Willock Cardiff H2O2 formation from H2 and O2 over gold clusters
Quintin  Hill Chris-Kriton Skylaris Southampton Dispersion interactions in the ONETEP linear-scaling DFT program
Alvaro Ruiz Serrano Chris-Kriton Skylaris Southampton Towards a multiple accuracy QM/QM approach in ONETEP
Josephine Corsi George Attard and Syma Khalid Southampton DNA Lipoplexes: Lyotropic Phase Transition Observed by Coarse-Grain MD Simulations
Ed Lee John Dyke Southampton Ab initio and Franck Condon Factor calculations on some triatomic species including Anharmonicity
Otello M. Roscioni John Dyke Southampton A Close Look at Supported Rhodium Catalysts
Andrew Guy Syma Khalid Southampton DNA Transport Across Membranes

 

The SWCC meetings

The primary function of these meetings is to provide an opportunity for graduate students working in computational and theoretical chemistry to present short talks on their research. This is now the eighth meeting of the South-West Computational Chemists, previous ones having been held in Bristol, Cardiff and Bath.

SWCC09 Travel Details

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