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Analysis to identify lipid - non-lipid neighbours #63

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p-j-smith opened this issue May 9, 2021 · 0 comments
Open

Analysis to identify lipid - non-lipid neighbours #63

p-j-smith opened this issue May 9, 2021 · 0 comments
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enhancement New feature or request

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@p-j-smith
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Is your feature request related to a problem? Please describe.
lipyphilic.lib.Neighbours currently finds all lipid-lipid neighbours in a membrane. However, it would be useful to be able to find lipid - non-lipid neighbours, such as lipid-water or lipid-drug. This would enable the calculation of the local lipid environemnt of permeants as they diffuse through a membrane.

Describe the solution you'd like
Add an optional neighbour_sel keyword to lipyphilic.lib.Neighbours. If provided, neighbours between residues in lipid_sel and neighbour_sel would be identified. The default would be None, in which case lipid-lipid neighbours would be found.

Describe alternatives you've considered
Create a new class for the lipid - non-lipid neighbour analysis. This might be easier than modifying the largest_cluster and count_neighbours methods to handle both lipid and non-lipid neighbours.

Additional context
Ghysels et al. calculated the local lipid environment of water molecules as they permeate through bilayers.

@p-j-smith p-j-smith added the enhancement New feature or request label May 9, 2021
@p-j-smith p-j-smith self-assigned this May 9, 2021
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