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

Contacts

MDEntropy_Contacts

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