Technique docking

Figure 29. Docking of an alkylated base into Z-DNA and torsion of the PAH group, (a, b) Two views of the alkylated base (as determined by X-ray diffraction techniques) docked onto the syn-guanine group in Z-DNA. (c, d) Two views of the same modelling experiment with a torsional rotation of 180 about C6-N6. Note how the curvature of the PAH group conforms to that of the helix. This is a model of the carcinogen lying in a groove of DNA.

Configurationally biased Monte Carlo techniques [63-65] have made it possible to compute adsorption isotherms for linear and branched hydrocarbons in the micropores of a siliceous zeolite framework. Apart from Monte Carlo techniques, docking techniques [69] have also been implemented in some available computer codes. Docking techniques are convenient techniques that determine, by simulated annealing and subsequent freezing techniques, local energy minima of adsorbed molecules based on Lennard-Jones-or Buckingham-type interaction potentials. 

The techniques for automated docking fall into two categories ... 

The ideal procedure would find the global minimum in the interaction energy between the substrate and the target protein, exploring all variable degrees of freedom for the system. To meet these demands a number of docking techniques simplify the procedure and the user will choose the ones closest to the topic being studied. 

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