Details of Grant 

EPSRC Reference:	GR/R70682/01
Title:	Statistical modelling of biomolecular assemblies: ion channels and protein association
Principal Investigator:	Hansen, Professor JP
Other Investigators:
Researcher Co-Investigators:
Project Partners:	Schlumberger Unilever
Department:	Chemistry
Organisation:	University of Cambridge
Scheme:	Standard Research (Pre-FEC)
Starts:	01 September 2002	Ends:	31 March 2003	Value (£):	156,305
EPSRC Research Topic Classifications:	Biological membranes Chemical Biology
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:
Summary on Grant Application Form
The proposal is to coarse-grain and simulate models of macromolecular assemblies which retain the most important generic features including hydration and polarization effects, as well as strong Coulombic interactions. The main theoretical tools will be the density functional theory of inhomogeneous fluids and classical simulation methods (Molecular and Brownian Dynamics; Monte Carlo) applied to nanometer scales. Two complementary problems will be treated within this framework: the selectivity and ionic transport in ion channels through membranes, and the association and crystallization of hydrated globular proteins. In both situations the attractive or repulsive coupling between water and biomolecules plays a key role (hydration; hydrophobicity). In the case of ion channels, the water and ions will be treated on a molecular scale, while the protein and embedding membrane will be treated as a dielectric continuum, using a functional of the polarization charge density recently developed in the Pi's group. In the case of protein association, the aqueous solvent will be modelled as a fluctuating dielectric continuum, leading to effective interactions between globular proteins which will drive their association and eventual crystallization upon variation of ionic strength. In both situations generic aspects of effective interactions will be emphasized, rather than detailed molecular models of specific channels and proteins, in order to gain a better understanding of the key physico-chemical mechanisms.
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Organisation Website:	http://www.cam.ac.uk