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Thesis

Energetics of protein interactions in the membrane via computer simulations

Abstract:

Protein-lipid interactions underpin the biological activities in cell membranes. However, the energetic aspect of these interactions is notoriously difficult to study. Here, I performed a number of enhanced sampling simulations on biologically-interesting systems using different collective variables to provide converged estimates of protein binding affinities in the membrane.

Replica exchange umbrella sampling (REUS) simulations were performed using a distancebased collective v...

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Department:
Oxford University

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Department:
National Institutes Of Health
Role:
Supervisor
Department:
Oxford University
Role:
Supervisor
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Grant:
WT100946AIA
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Project
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

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