Midlands Computational Chemistry Meeting 2018
2nd Annual Meeting of Computational Chemists in the Midlands
- From: Tuesday 3 July 2018, 9 am
- To: Tuesday 3 July 2018, 5 pm
- Registration: 9 am
- Location: Nottingham Trent University, Clifton Campus, NG11 8NS,
- Cost: £15
The second annual Midlands Computational Chemistry Meeting is being held at the Clifton campus of Nottingham Trent University on 3 July 2018. Following on from last year’s meeting, this one-day meeting is an opportunity to meet other computational chemists in the region and hear about the great work our students and colleagues are doing. We’re happy to define Midlands as anywhere where you can travel to Nottingham for a day.
The format of the one day meeting will be contributed presentations (15 + 5 mins) and a poster session over lunch. Preference for oral presentations will be given to postgraduate students, postdocs and recently appointed academics.
Book your place today at our online store. The cost per delegate is £15.
Abstracts along with your preference for oral or poster presentation can be submitted to NTUSSTMidlandsCh@ntu.ac.uk.
The meeting is sponsored by the Theoretical Chemistry Group of the RSC
Poster prizes for the meeting have been generously donated by the Wiley journal, International Journal of Quantum Chemistry.
For details of the days activities please see the programme below:
|09:30||Coffee and Registration|
|Session 1: Experiment and Theory/Computation||Chair: Professor Carole Perry|
|10:35||A matter of solvation and protonation: computed vs. experimental NMR chemical shifts in small biomolecules||Christina Roggatz; Hull University|
|11:10||A combined DFT and photofragmentation study of Pd-doped mono-cationic Au cluster||Heider Hussein; Birmingham University|
|11:30||Comparative Analysis of CD Spectra and Secondary Structures of ZnO Binding Peptides||Monika Michaelis; NTU|
|11:50||Computing Protein Near–UV Circular Dichroism Spectra||Sarah Jasim; Nottingham University|
|12:10||Lunch and poster viewing|
|Session 2: Molecular Dynamics||Chair: Dr. Pooja Panchmatia|
|13:20||Analysis of Excited-State Computations: Turning Numbers into Chemical Insight||Felix Plasser; Loughborough University|
|13:55||Association mechanisms and structural properties of silica-peptide composites: non-coincidence of infrared and Raman responses||Viktor Volkov; NTU|
|14:15||Molecular dynamics simulation of phosphate based bioactive glasses containing fluorine||Adja Toure; Loughborough University|
|14:35||Nuclear Dynamics Effects in Resonant Inelastic X-Ray Scattering of Small Molecules in the Gas Phase||Adam Fouda; Nottingham University|
|Session 3: General||Chair: Dr. Matt Addicoat|
|15:20||Development of CHARMM Force Field Parameters for αV Integrin Inhibitors||Ellen Guest; Nottingham University|
|15:40||Crystal Field Extractor – A new tool for understanding the crystal field of metal complexes||Jon Kragskow; Manchester University|
|16:00||Modelling Bubble Formation in sputter deposited CdTe Solar Cells||Peter Hatton; Loughborough University|
|16:20||Pore-filling contamination and its effect on specific surface area of metal-organic frameworks||Joseph Glover; Nottingham University|
Free parking is available on the Clifton Campus.