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Curr Opin Struct Biol. 2002 Apr;12(2):197-203.

Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective.

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Department of Computational Chemistry, Agouron Pharmaceuticals Inc, A Pfizer Company, 10777 Science Center Drive, San Diego, California 92121-1111, USA.


The energy landscape approach has contributed to recent progress in understanding the complexity and simplicity of ligand-macromolecule interactions. Significant advances in computational structure prediction of ligand-protein complexes have been made using approaches that include the effects of protein flexibility and incorporate a hierarchy of energy functions. The results suggest that the complexity of structure prediction in molecular recognition may be determined by low-resolution properties of the underlying binding energy landscapes and by the nature of the energy funnels near the native structures of the complexes.

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