Molecular Simulations of Membrane Protein Lipid Interactions (360G-Wellcome-211491_Z_18_Z)

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Membrane proteins account for ca. 20% of all genes, 40% of drug targets, and are mutated in many human diseases. The past decade has witnessed an exponential rise in the number of high resolution membrane protein structures. Interactions with lipids are of crucial importance for the stability, regulation, and targeting of membrane proteins, but structural and biophysical data on membrane protein-lipid interactions remain sparse. Molecular dynamics (MD) simulations provide a key tool for probing the interactions of lipids with membrane proteins. The overall aim is to apply multiscale simulations to predict specific lipid interactions of lipids with recently determined cryoEM structures of selected membrane proteins. This will be achieved by a serial multiscale approach. Coarse-grained simulations will be used to identify the interaction of membrane proteins with the lipids of complex membranes (i.e. in physiologically relevant mixed lipid bilayers based on lipidomics data). Atomistic simulations will be used to refine the resultant models. Predictions of protein/lipid interactions will be tested experimentally via our collaborators.

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Grant Details

Amount Awarded 0
Applicant Surname Margetts
Approval Committee Internal Decision Panel
Award Date 2018-05-31T00:00:00+00:00
Financial Year 2017/18
Grant Programme: Title Vacation Scholarships
Internal ID 211491/Z/18/Z
Lead Applicant Mr Dan Margetts
Partnership Value 0
Planned Dates: End Date 2018-09-01T00:00:00+00:00
Planned Dates: Start Date 2018-07-02T00:00:00+00:00
Recipient Org: Country United Kingdom
Region South East