Dynamics Analysis

This module defines classes and functions for protein dynamics analysis.

Dynamics Models

Following classes are designed for modeling and analysis of protein dynamics:

  • ANM - Anisotropic network model, for coarse-grained NMA
  • GNM - Gaussian network model, for coarse-grained dynamics analysis
  • PCA - Principal component analysis of conformation ensembles
  • EDA - Essential dynamics analysis of dynamics trajectories
  • NMA - Normal mode analysis, for analyzing data from external programs
  • RTB - Rotations and Translation of Blocks method

Usage of these classes are shown in Anisotropic Network Model (ANM), Gaussian Network Model (GNM), Ensemble Analysis, and Essential Dynamics Analysis examples.

Following classes are for analysis of individual modes or subsets of modes:

  • Mode - analyze individual normal/principal/essential modes
  • ModeSet - analyze subset of modes from a dynamics model
  • Vector - analyze modified modes or deformation vectors

Customize ENMs

Following classes allow for using structure or distance based, or other custom force constants and cutoff distances in ANM and GNM calculations:

Function library

Dynamics of the functions described below accept a modes argument (may also appear in different names), which may refer to one or more of the following:

  • a dynamics model, ANM, SM, GNM, NMA, PCA, or EDA
  • a Mode obtained by indexing an NMA model, e.g. anm[0]
  • a ModeSet obtained by slicing an NMA model, e.g. anm[0:10]

Some of these functions may also accept Vector instances as mode argument. These are noted in function documentations.

Analyze models

Following functions are for calculating atomic properties from normal modes:

Compare models

Following functions are for comparing normal modes or dynamics models:

Generate conformers

Following functions can be used to generate conformers along normal modes:

Editing models

Following functions can be used to reduce, slice, or extrapolate models:

Parse/write data

Following functions are parsing or writing normal mode data:

Save/load models

Dynamics objects can be efficiently saved and loaded in later Python sessions using the following functions:

Short-hand functions

Following allow for performing some dynamics calculations in one function call:

  • calcANM() - perform ANM calculations
  • calcGNM() - perform GNM calculations
  • calcSM() - perform GNM calculations

Plotting functions

Plotting functions are called by the name of the plotted data/property and are prefixed with “show”. Function documentations refers to the matplotlib.pyplot function utilized for actual plotting. Arguments and keyword arguments are passed to the Matplotlib functions.

Heat Mapper support

Following functions can be used to read, write, and plot VMD plugin Heat Mapper files.

Visualize modes

Finally, normal modes can be visualized and animated using VMD plugin Normal Mode Wizard. Following functions allow for running NMWiz from within Python: