Rotamer Graph

Once having a frame representing the rigid parts, the internal energies in rotamer groups can be calculated. To come to a final solution of the sidechain modelling problem, the pairwise energies also have to be evaluated and an overall solution has to be found. ProMod3 implements a promod3.core.GraphMinimizer that allows to find solutions using tree decomposition, A* and Monte Carlo algorithms.

class promod3.sidechain.RotamerGraph

The RotamerGraph objects inherits from promod3.core.GraphMinimizer and extends the minimizer by static initialization functions.

static CreateFromRRMList(rotamer_groups)
static CreateFromFRMList(rotamer_groups)

rotamer_groups (list) – RRMRotamerGroup or FRMRotamerGroup objects representing the possible sidechain conformations for every amino acid position.


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