Midlands Computational Chemistry Meeting 2018

Midlands Computational Chemistry 2018
Conferences | Networking

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

Past event

Event details

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:

09:30Coffee and Registration 
 Session 1: Experiment and Theory/ComputationChair: Professor Carole Perry
10:35A matter of solvation and protonation: computed vs. experimental NMR chemical shifts in small biomoleculesChristina Roggatz; Hull University
11:10A combined DFT and photofragmentation study of Pd-doped mono-cationic Au clusterHeider Hussein; Birmingham University
11:30Comparative Analysis of CD Spectra and Secondary Structures of ZnO Binding PeptidesMonika Michaelis; NTU
11:50Computing Protein Near–UV Circular Dichroism SpectraSarah Jasim; Nottingham University
12:10Lunch and poster viewing 
 Session 2: Molecular DynamicsChair: Dr. Pooja Panchmatia
13:20Analysis of Excited-State Computations: Turning Numbers into Chemical InsightFelix Plasser; Loughborough University
13:55Association mechanisms and structural properties of silica-peptide composites: non-coincidence of infrared and Raman responsesViktor Volkov; NTU
14:15Molecular dynamics simulation of phosphate based bioactive glasses containing fluorineAdja Toure; Loughborough University
14:35Nuclear Dynamics Effects in Resonant Inelastic X-Ray Scattering of Small Molecules in the Gas PhaseAdam Fouda; Nottingham University
14:55Afternoon tea 
 Session 3: GeneralChair: Dr. Matt Addicoat
15:20Development of CHARMM Force Field Parameters for αV Integrin InhibitorsEllen Guest; Nottingham University
15:40Crystal Field Extractor – A new tool for understanding the crystal field of metal complexesJon Kragskow; Manchester University
16:00Modelling Bubble Formation in sputter deposited CdTe Solar CellsPeter Hatton; Loughborough University
16:20Pore-filling contamination and its effect on specific surface area of metal-organic frameworksJoseph Glover; Nottingham University

Location details


Nottingham Trent University
Clifton Campus
NG11 8NS


Free parking is available on the Clifton Campus.

Travel Info:

Travelling by car?

For complete road directions from anywhere in the UK, get directions to NTU. The Clifton Campus postcode NG11 8NS.

Travelling by bus?

Please use bus service no. 1. More details and a timetable are available from the Nottingham City Transport website.

Past event

Still need help?

Dr Matthew Addicoat
+44 (0)115 848 3959