The tome of all knowledge : Rapaport DC (2004) The Art of Molecular Dynamics Simulation Cambridge University Press
Force Fields/programs
AutoDock is an automated procedure for predicting the interaction of ligands with biomacromolecular targets. The motivation for this work arises from problems in the design of bioactive compounds, and in particular the field of computer-aided drug design. Progress in biomolecular x-ray crystallography continues to provide important protein and nucleic acid structures. These structures could be targets for bioactive agents in the control of animal and plant diseases, or simply key to the understanding of fundamental aspects of biology. The precise interaction of such agents or candidate molecules with their targets is important in the development process. Our goal has been to provide a computational tool to assist researchers in the determination of biomolecular complexes.
In any docking scheme, two conflicting requirements must be balanced: the desire for a robust and accurate procedure, and the desire to keep the computational demands at a reasonable level. The ideal procedure would find the global minimum in the interaction energy between the substrate and the target protein, exploring all available degrees of freedom (DOF) for the system. However, it must also run on a laboratory workstation within an amount of time comparable to other computations that a structural researcher may undertake, such as a crystallographic refinement. In order to meet these demands a number of docking techniques simplify the docking procedure. AutoDock combines two methods to achieve these goals: rapid grid-based energy evaluation and efficient search of torsional freedom.
