A Motion Planning Approach to Flexible Ligand Binding

@article{Singh1999AMP,
  title={A Motion Planning Approach to Flexible Ligand Binding},
  author={Amit Pal Singh and Jean-Claude Latombe and Douglas L. Brutlag},
  journal={Proceedings. International Conference on Intelligent Systems for Molecular Biology},
  year={1999},
  pages={
          252-61
        }
}
Most computational models of protein-ligand interactions consider only the energetics of the final bound state of the complex and do not examine the dynamics of the ligand as it enters the binding site. We have developed a novel technique for studying the dynamics of protein-ligand interactions based on motion planning algorithms from the field of robotics. Our algorithm uses electrostatic and van der Waals potentials to compute the most energetically favorable path between any given initial… CONTINUE READING

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