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Volumn 106, Issue 1-2, 2001, Pages 2-9

How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case

(5) Barril, X a Gelpi J L a Lopez J M a Orozco, M a Luque, F J a

a UNIVERSITY OF BARCELONA (Spain)

Author keywords

Acetylcholinesterase inhibitors; Free energy calculations; Linear response approximation; Poisson Boltzmann solvent accessible surface calculations; Prediction of binding affinities

Indexed keywords

EID: 0035593989 PISSN: 1432881X EISSN: None Source Type: Journal
DOI: 10.1007/s002140000216 Document Type: Article

Times cited : (28)

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