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Simultaneous prediction of binding free energy and specificity for PDZ domain–peptide interactions

✍ Scribed by Crivelli, Joseph J.; Lemmon, Gordon; Kaufmann, Kristian W.; Meiler, Jens

Book ID
121582333
Publisher
Springer Netherlands
Year
2013
Tongue
English
Weight
749 KB
Volume
27
Category
Article
ISSN
0920-654X

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A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Knowledge-based scoring schemes may not be sufficiently general and transferable, while molecular dynamics or Monte Carlo calculations with explicit solvent are too