Network construction methods#
Residue information extracted from trajectories |
Atom/angle tracked |
Package |
Correlation measurement |
Name in AlloViz |
---|---|---|---|---|
Atoms’ displacements |
Whole residue |
dynetan |
MI (Mutual Information) |
dynetan |
Carbon β |
pytraj |
Pearson’s |
pytraj_CB |
|
Carbon α |
pytraj_CA |
|||
MD-TASK |
Pearson’s |
MDTASK |
||
correlationplus |
Pearson’s
LMI (Linear MI)
|
correlationplus_CA_Pear
correlationplus_CA_LMI
|
||
Dihedral angles |
Phi
Psi
All backbone dihedrals (Phi and psi)
Chi[1-4]
All side-chain dihedrals
All dihedrals
|
Pearson’s |
correlationplus_Phi, correlationplus_Psi
correlationplus_Backbone_Dihs
|
|
AlloViz |
MI |
AlloViz_Phi, AlloViz_Psi, AlloViz_Backbone_Dihs
AlloViz_Chi[1-4], AlloViz_Sidechain_Dihs
AlloViz_Dihs
|
||
CARDS |
MI, Pure-disorder MI, Disorder-mediated MI, Holistic MI |
CARDS_[MI, Pure_disorder_MI, Disorder_mediated_MI, Holistic_MI]_[Phi, Psi, Backbone_Dihs]
CARDS_[MI, Pure_disorder_MI, Disorder_mediated_MI, Holistic_MI]_Chi[1-4]
CARDS_[MI, Pure_disorder_MI, Disorder_mediated_MI, Holistic_MI]_[Sidechain_Dihs, Dihs]
|
||
MDEntropy |
MI |
MDEntropy_Phi, MDEntropy_Psi
MDEntropy_Backbone_Dihs
|
||
Alpha angle |
MDEntropy_AlphaAngle |
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Contacts |
MDEntropy_Contacts |
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GetContacts |
Contacts occurrence |
GetContacts |
||
PyInteraph2 |
PyInteraph2_Contacts |
|||
Atomic contacts occurrence
Atomic contacts strength
|
PyInteraph2_Atomic_Contacts_Occurrence
PyInteraph2_Atomic_Contacts_Strength
|
|||
Interaction energy |
PyInteraph2_Energy |