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- W2116775268 abstract "A novel dynamical protocol for finding the low-energy conformations of a protein-ligand complex is described. The energy functions examined consist of an empirical force field with four different dielectric screening models; the generalized Born/surface area model also is examined. Application of the method to three complexes of known crystal structure provides insights into the energy functions used for selecting low-energy docked conformations and into the structure of the binding-energy surface. Evidence is presented that the local energy minima of a ligand in a binding site are arranged in a hierarchical fashion. This observation motivates the construction of a hierarchical docking algorithm that substantially enriches the population of ligand conformations close to the crystal conformation. The algorithm is also adapted to permit docking into a flexible binding site and preliminary tests of this method are presented." @default.
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- W2116775268 date "1998-12-01" @default.
- W2116775268 modified "2023-10-07" @default.
- W2116775268 title "A hierarchical method for generating low-energy conformers of a protein-ligand complex" @default.
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- W2116775268 doi "https://doi.org/10.1002/(sici)1097-0134(19981201)33:4<475::aid-prot3>3.0.co;2-b" @default.
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