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Hydrophobicity maps and docking of molecular fragments with solvation

✍ Scribed by Nicolas Majeux; Marco Scarsi; Catherine Tenette-Souaille; Amedeo Caflisch


Book ID
110267656
Publisher
Springer
Year
2000
Tongue
English
Weight
213 KB
Volume
20
Category
Article
ISSN
0928-2866

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A new method is presented for docking molecular fragments to a rigid protein with evaluation of the binding energy. Polar fragments are docked with at least one hydrogen bond with the protein while apolar fragments are positioned in the hydrophobic pockets. The electrostatic contribution to the bind

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