Seminar Series 2008-2009

2008

Sept 17th Dr Graeme M. Day

Department of Chemistry,
University of Cambridge

Are Crystal Structure Predictable? A Challenge for Computational Chemistry.

day_sept_08_small Given the chemical diagram of a molecule, is it possible to predict how it will crystallise (i.e. space group, unit cell parameters and all atomic coordinates)? The development of computational methods to address this problem has been a great challenge for computational chemistry over the past few decades and some methods are now starting to produce reliable predictions for simple systems.

 

As the methods are further improved, and they become more generally applicable, the possibility of applying such calculations to the design of new materials with desired properties is becoming a reality. The presentation will describe recent developments and assessment of methods being developed for crystal structure prediction of organic molecules.

Download an Abstract PDF

 

Oct 1st Ms. Lina Meghani
Keele University
Towards new functional porous polymeric materials.
  Ms. Sarah Sherratt
Keele University
Ferromagnetic resonance as a tool for characterising metal oxides.
Oct 10th Mr. James Beardmore
Keele University
Towards a model of non-equilibrium binding of metal ions in biological systems.
  Ms. Laura Sunderland
Keele University
Bioactive compounds derived from Verona oil.
Oct 29th Dr. Chris Solomon

School of Physical Sciences,
University of Kent

"Making Faces" - Statistical and evolutionary techniques for the synthesis of human faces.

solomon_oct_ 08
This seminar will discuss work in which we have combined statistical models of facial appearance with an interactive genetic algorithm to produce a new type of facial composite (i.e.PhotoFIT) system for use by police forces. The resulting system EFIT-V has now been fully commercialised and is already in full operational use by more than 10 UK constabularies less than 1 year after its release.

 Download PDF version of Abstract

We will discuss the scientific basis of our system which exploits a number of well-known techniques, demonstrate how it works and present results of both laboratory and real-world use.


Nov 12th Dr. Dave Adams

Department of Chemistry,
University of Liverpool

The self-assembly of peptides and polymers in novel materials.


adams_nov_08

The formation of hydrogels through the self-assembly of oligopeptides is receiving considerable attention because of their potential usefulness as novel structurants. There are relatively few studies of the structure-property relationships in terms of the chemical character of the gelator used. Recently, the gelation behaviour of dipeptides coupled to a fluorenylmethoxycarbonyl (Fmoc) moiety has been reported. These materials can be gelled using a pH trigger, such that the soluble sodium salt of the Fmoc-dipeptide is converted to the acid form (which gels) by a drop in pH. These materials represent an interesting opportunity to examine the effect of altering a single amino acid on the properties of the final gel.

We show that the gel strength of the hydrogels formed from Fmoc-dipeptides is determined by the constituent amino acids, with the final gel strength linked to the overall hydrophobicity of the Fmoc-dipeptide. Gelation was triggered using glucono-d-lactone, which hydrolyses in water controllably lowering the pH. This allows hydrogels with pre-determined properties to be designed. Lowering the pH using this method allows the development of the gel strength and the microstructure of the networks to be followed by a number of techniques including cryo-SEM, CD and rheology, giving insight into the mechanism of gel formation.
Download PDF version of Abstract

Nov 29th Dr. Karl Hemming

School of Applied Sciences,
University of Huddersfield

From lowly bacteria to outer space: efforts in the synthesis of nitrogen containing natural products.

 

hemming_nov_08 This lecture will have something for everyone - from the general scientist to the specialist synthetic chemist. The talk will start with an exploration of the world of alchemy and the search for the philosophers' stone, taking us via a few murders and spontaneous human combustion, before moving on to a general introduction to some phosphorus based methodology in organic synthesis. The talk will then look at microbial and extraterrestrial sources of molecules that are of interest to some of the projects that we are involved with at Huddersfield, with a focus on nitrogen containing natural products of biological interest such as the antitumour jenamidines, the potent toxin anatoxin-a, and the antitumour antibiotic anthramycins.

Download PDF version of Abstract

Dec 3rd

 

Note: at 3pm!

Dr. Susanna Texeira

 

Keele University and Institut Laue-Langevin, Grenoble

Neutron crystallography at high, medium and low resolution.

Dec 10th

 

4pm

 

LJ1.75

Prof. John Wallis

School of Science and Technology,
Nottingham Trent University

Recent Progress in the Synthesis of Functionalised Organosulfur Donors, and the Study of Molecular Interactions.

 

wallis_dec_08 BEDT-TTF 1 has provided a wide range of radical cation salts which show a variety of electrical properties. Here the synthetic approaches to the preparation of functionalised derivatives of BEDT-TTF and related ring systems will be presented including, in particular, chiral donors such as 2-4 and donors with metal binding groups such as 5. Preliminary results from electrocrystallisation and charge transfer salt formation will discussed. The use of donor 5 to provide a molecular capsule will be illustrated. There will be a short discussion of progress on another project concerning the study of attractive intermolecular interactions.

Download PDF version of Abstract 

2009

Jan 14th

 

postponed!

Prof. Matt Rosseinsky
Department of Chemistry,
University of Liverpool

Recent advances in inorganic functional materials.

 

Please note that this seminar has been postponed until June 24th!

Jan 28th Liz Maddock,
Keele University
Computer modelling of intrinsic defects and rare earth doping in KYF4, K2YF5 and KY3F10.
  Dr. David Foley
Keele University
Improving the oral bioavailability of drugs by targeting PepT1 mediated transport.
Feb 11th Dr. Katherine Haxton
Keele University
Can science blogging enhance your research life?
  Dr. Jane Essex
Keele University Education, School of Public Policy and Professional Practice
A cognitive framework for novice chemists.

Feb 25th

 

Note: at 1 pm!

 

Dr. Richard Hamlyn
Xention Ltd.

Modern strategies in drug discovery.

Atrial Fibrillation (AF) is the most common sustained cardiac arrhythmia encountered in clinical practice and is gaining in clinical importance as the population ages. The treatment of AF is, however, controversial and often problematic. Although a number of drugs and therapeutic approaches are used for the management of AF, each has significant side effects and none is suitable for the prevention of the disease. This lecture will explore the process of modern drug discovery and highlight those areas in which new developments in technology have aided in the design of potential lead compounds.

Download PDF version of Abstract

March 4th Prof. Malcolm Stevens
The University of Nottingham

'Chemical whispering: an approach to the discovery of novel antitumour agents'

 

stevens_march_09 The talk will give illustrations, from own experiences, of a cost-effective method to develop novel chemical entities with unique pharmacophores, novel biological properties, and with robust pharmaceutical properties without synthesising and screening zillions of compounds.


Download PDF version of Abstract

March 18th

Mr. John Butcher
Keele University

Computational Intelligence: A concrete field.
  Mr. Dave Thompson
Keele University
Elemental tagging for bioanalysis, with ICPMS detection.
March 25th Ms. Tess Phillips
Keele University
Towards the total synthesis of (+)-ajmaline.
  Mr. Mark Beard
Keele University
Exploring cis-selective Pictet Spengler reactions in the total synthesis of indole alkaloids.
April 22nd Dr. Grahame McKenzie

Hull University

mckenzie_april_09 Pollen shells are tough customers but could be harmless and useful.

 The talk covers the extraction of sporopollenin exines which are the shells of pollens and spores. An outline is given relating to some of the physical and chemical properties of sporopollenin exines, in particular their physical and chemical resilience and their uniformity. Mention is made of their ability to act as microcapsules and their potential to be applied to drug deliver. Also discussed are results indicating the antioxidant properties of pollen extracts. Evidence is given to show how sporopollenin exines have been used as imaging agents in Magnetic Resonance Imaging. Finally some basic chemistry of sporopollenin is covered showing derivatives for applications in such as drug delivery, solid supported synthesis and ion exchange chromatography.
(More information can be found here)

May 6th Dr. Tony Edge
Astra Zeneca
High Temperature HPLC - a hot topic for LC and LC-MS.

May 13th

 

postponed!

Prof. Matt Rosseinsky
Department of Chemistry,
University of Liverpool

Recent advances in inorganic functional materials.

 

Please note that this seminar has been postponed to 24th of June!

May 27th

Ms. Hannah Moore

Keele University

Usefulness of Hydrocarbons within Forensic Entomology in establishing the Postmortem Interval (PMI).
June 10th Prof Alan R. Katritzky University of Florida
Peptide and Peptide Conjugates.

katritzky_june_09 Alan Katritzky was born in London, U.K. and educated at St. Catherine’s College, Oxford, of which he became an Honorary Fellow in 2006. He was a Founder Fellow of Churchill College, Cambridge, and then founding Professor/Dean of the School of Chemical Sciences at the University of East Anglia, before crossing the Atlantic in 1980 to become Kenan Professor and Director of The Center for Heterocyclic Compounds at the University of Florida. He has researched, published, lectured, and consulted widely in heterocyclic chemistry, synthetic methods, and QSPR. He created the non-for-profit foundation ARKAT and since 2000 has organized the annual ‘‘Florida Heterocyclic and Synthetic Conferences’’ (Flohet), and publishes the ‘‘Archive for Organic Chemistry’’ (Arkivoc) completely free on the Internet at arkat-usa.org. His honours from 20 countries include 14 honorary doctorates.
June 24th Prof. Matt Rosseinsky DPhil, FRSC, FRS
Department of Chemistry, University of Liverpool

New chemistry of oxides and nanoporous materials.

 

rosseinsky_june_09 Metal oxides and nanoporous materials have a wide range of technological applications. This talk will address the synthesis of new metal oxides with applications as ionic and mixed conductors in solid oxide fuel cells, and the use of molecule-based nanoporous materials as reaction containers for the observation of chemical transformations. Open-framework materials families based on amino acids will be presented.

Download PDF version of Abstract