Details of Grant 

EPSRC Reference:	EP/H02056X/1
Title:	How Much do Dispersion Interactions Contribute to Molecular Recognition in Solution?
Principal Investigator:	Cockroft, Professor SL
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Sch of Chemistry
Organisation:	University of Edinburgh
Scheme:	First Grant - Revised 2009
Starts:	29 March 2010	Ends:	28 March 2011	Value (£):	101,373
EPSRC Research Topic Classifications:	Chemical Structure Physical Organic Chemistry
EPSRC Industrial Sector Classifications:	Pharmaceuticals and Biotechnology
Related Grants:
Panel History:	Panel Date Panel Name Outcome 01 Oct 2009 Physical Sciences Panel - Chemistry Announced
Summary on Grant Application Form
The whole of chemistry and biology is driven by the interactions occurring between molecules. Such interactions determine the structure and activity of the molecular machinery of life; i.e. the DNA, proteins, enzymes and other biomolecules from which your body is assembled. Thus, quantifying the factors that influence the strength of intermolecular interactions can help us to understand the driving force behind many chemical and biological processes. Theoretical physics predicts that the strength of molecular interactions is determined by two main effects; electrostatic interactions (e.g. the attractive interaction between positive and negative charges), and dispersion interactions, the attractive component of so-called van der Waals interactions, which arise from transient fluctuations in the electron clouds of atoms that have been brought into close contact. In most cases electrostatic interactions are stronger than dispersion interactions, but this may not always be the case. For example, the incredible sticking power of geckos feet has been attributed to dispersion interactions!Intermolecular interactions must be measured on the molecular level to gain a complete, transferable understanding that can be used to predict the behaviour of other systems. Unfortunately, detailed study of interactions in biological systems is hindered due to the presence of complicated arrays of interactions featuring multiple molecular contacts and solvent molecules. Furthermore, in addition to the influence of solvent, interactions are also highly sensitive to the relative positioning of the interacting atoms, which is hard to define in large, flexible biomolecules. In contrast, structurally well-defined chemical systems allow the relationship between chemical structure and the energetics of intermolecular interactions to be systematically explored, facilitating the design of experiments that test specific aspects of theoretical and computational models. Previous experimental studies have shown that electrostatic effects dominate intermolecular interactions in solution, but this may not always be the case. For example, computational calculations predict that dispersion interactions might dominate over electrostatic effects when large extended molecular surfaces are brought into contact, but to date, no experimental studies have measured this effect or investigated the role of the solvent in a systematic way.This proposal seeks to address this fundamental hole in our knowledge of intermolecular interactions using simple synthetic chemical complexes to quantify the interactions between extended molecular surfaces in a range of different solvents. The favourable design of these complexes will facilitate conclusive comparisons to be made between theory and experiment. This work offers the potential of revealing new or overlooked physical phenomena. Such discoveries will be of practical utility to the whole scientific and industrial community. This study will help to solve one of the major barriers in the development of reliable methods for predicting molecular behaviour. For example, this research could guide the development of new advanced materials, and novel highly-potent pharmaceutical agents. The resulting advances will ultimately benefit the economy, health and the quality of life of the UK general public and beyond.
Key Findings
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Potential use in non-academic contexts
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Organisation Website:	http://www.ed.ac.uk