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Surface accessibility maps were then computed using an interaction distance of 2.2 nm for all datasets, which is just over one voxel width in each case.
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To dissect these interactions at a finer resolution, we applied an interaction distance method (Ignac et al. 2012).
Ideal geometries for interacting groups are described using an optimal distance and a bond angle for both interaction partners.
Distance intervals were created using a bin distance of 1.0%.
Non-bonded interactions were calculated every time step using a cut-off distance of 12 Å.
Thermodynamic properties of proteins and peptides have been accurately predicted using a distance constraint model (DCM) that regards network rigidity as an underlying mechanical interaction [ 21- 23].
Using a cut-off distance of 6 Å, as proposed by Dougherty,[ 19] the cation π interaction was maintained for approximately 40%% of the trajectory time.
We need a factor to decide whether the graphene is dispersed or aggregated, so we made use of the interaction distance between the graphene sheets in order to define the degree of dispersion of graphene.
The shortest path length (SPL) was used to represent the interaction distance between any pair of nodes on the PPI network.
Because our model does not account for protein lipid interactions, we also calculated the energy of repulsion using a more conservative displacement distance of 5 nm.
These distance methods data using a matrix of pairwise distances.
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