Three new papers from the Troisi group on the theory of charge transport appear in high profile journals. Two of them study the relation between polymer structure and charge transport and appeared in Advanced Functional Materials and Journal of the American Chemical Society, focusing respectively on semicrystalline and amorphous polymeric semiconductors. A third one, in collaboration with the Cambridge University, explores the role of dynamic fluctuations on the electronic structure of molecular semiconducting crystals and appared in Nature Materials. Seen together these papers highlight the role of theory in understanding all classes of organic semiconducting materials.

For theory to make proper contact with experiment, we must average over a large number of geometrical configurations. For big metalloproteins like Type I copper plastocyanin and cucumber basic protein, generating the structures is too expensive for quantum chemistry. In contrast, the empirical ligand field molecular mechanics model invented by the Deeth group at Warwick can quickly generate the geometries required. Based on our structures, Nick Besley's group in Nottingham excise the active sites and use them to compute using high level QM methods the absorption and CD spectra. Agreement with experiment is impressive. See the ACS Journal of Physical Chemistry B: 10.1021/jp404107j

The Gibson group have undertaken a detailed study into the ability of synthetic polymers to inhibit the growth of ice crystals - this is a fundmental process of incredible importance in biology (survival of extremophiles), medicine (cryoprotectection of cells/organs) and industry (preventing ice-induced damage). The Gibson group are pioneering the use of polymers as alternative to antifreeze proteins - Nature's cryoprotectants, using a combination of chemical, analytical, biological and computational methods

Read their latest paper here, in collaboration with R. Notman (CSC): http://pubs.acs.org/doi/abs/10.1021/bm400217j

In a recent issue of Angewandte Chemie the Warwick team of Emanuele Maggio, Natalia Martsinovich and Alessandro Troisi reports a new design strategy to improve dye sentitized solar cells. Good dyes, when excited by solar radiation, inject very rapidly an electron to the semiconductor they are adsorbed onto. However it is also desirable that, when they have lost the electron, these dyes are not neutralized again by the semiconductor. The authors combined ideas from group theory with their methodology to study electron transfer at the interface to propose a new family of dyes that inject the electron rapidly but are very reluctant to take the electron back.

Dr Rebecca Notman has been awarded a prestigious 5-year Royal Society University Research Fellowship starting October 2012 to pursue a research project on “Modelling the Lipid Layers of the Human Skin Barrier”.

Sadler and Stavros groups in collaboration with Prof Martin Paterson at Heriot-Watt University, publish work in Angewandte Chemie International Edition. The work describes the first demonstration of a 2-photon activated, square planar platinum (II) complex. The enhanced photolabilization demonstrated may be useful in the design of novel photoactivatable platinum chemotherapeutic agents in situations where deep tissue penetration is needed. Read the article here.

Establishing an independent academic career is an exciting and challenging process. The data available for UK chemistry suggests that more women than men find the process not exciting enough or too challenging. A key aspect of success in any career path is finding role models, establishing networks, and being tapped into good sources of information. Our aim is therefore to create opportunities for all of these in the first (and subsequent) Irène Joliot-Curie conference.

Nanodiamonds have been found to help loosen crystallized fat from surfaces in a project led by Dr Andrew Marsh at University of Warwick. The tiny carbon particles transform the ability of surfactants to shift dirt in cold water, findings that could bring eco friendly low temperature laundry cycles.

The research is published in ACS Applied Materials and Interfaces and highlighted in the Daily Mail and Daily Telegraph, 26 June.

Nanodiamond Promotes Surfactant-Mediated Triglyceride Removal from a Hydrophobic Surface at or below Room Temperature Xianjin Cui, Xianping Liu, Andrew S. Tatton, Steven P. Brown, Haitao Ye, and Andrew Marsh ACS Applied Materials and Interfaces 2012, http://dx.doi.org/10.1021/am300560z

A new class of photoactive Pt(IV) anti-cancer prodrugs is under development in the Sadler group. But what happens when they are irradiated and how do the photoproducts interact with double-stranded DNA? Via a combination of new experimental data coupled with Ligand Field Molecular Dynamics simulations carried out in the Deeth group, we have modelled the DNA distortion caused by a putuative trans-Pt^II(pyridine)₂ lesion. See: http://pubs.acs.org/doi/abs/10.1021/ic3005745 for all the details.

The Challis group and collaborators at the John Innes Centre report in the journal Chemical Science on the genomics-driven discovery of a novel polyketide alkaloid with an unprecedented structure. Incorporation experiments with stable isotope-labelled precursors combined with bioinformatics analyses were used to deduce the likely biosynthetic pathway for the natural product. See http://pubs.rsc.org/en/content/articlelanding/2012/sc/c2sc20410j for further details.

Mike Shipman, Tiffany Walsh and co-workers have recently published a new method for detecting and quantifying noncovalent interactions.  They have discovered that the rate of nitrogen inversion in aziridine derivatives is dependent on intramolecular interactions between attached functional groups.  For example, the ortho-substituted pyridine undergoes faster inversion than its para-substituted analogue as a result of the formation of an intramolecular amide–pyridine (NH⋅⋅⋅N) hydrogen bond in the transition state (see graphic).  Using simple NMR methods, it is possible to quantify the strength of these interactions in the transition state, and compare them with those predicted using computational methods.  This work is expected to have applicability to a range of other important noncovalent interactions.  It was conducted in collaboration with the Tucker group at the University of Birmingham. 

The paper is published in the 17 January 2011 issue of Angewandte Chemie.

http://onlinelibrary.wiley.com/doi/10.1002/anie.201005580/abstract

In this article in Angewandte Chemie, Rodger and coworkers us metadynamics computer simulations to show that the eggshell protein ovocleidin-17 induces the formation of calcite crystals from amorphous calcium carbonate nanoparticles. Multiple spontaneous crystallization and amorphization events were simulated; these simulations suggest a catalytic cycle that explains the role of ovocleidin-17 in the first stages of eggshell formation (the picture shows one intermediate of this cycle).

http://www3.interscience.wiley.com/journal/123506601/abstract