In silico molecular understanding of opioid receptor activation
This thesis explores the behaviour the homo sapiens δ opioid receptor (δ OR) in complex with a variety of morphinan (morphine derivatives) opioids, aiming to answer whether molecular dynamics (MD) tools can be used to determine the molecular underpinning of opioid structure-activity relationship.
To do so, the results of conventional MD simulations are reported and analysed to shed light on the local changes to the binding pocket, and a novel method, N-Body Information Theo...Expand abstract
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- University of Oxford
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