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Predicting relative binding free energies of substrates and inhibitors of acetylcholin- and butyrylcholinesterases

✍ Scribed by Michaela Ekholm


Book ID
114141600
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
458 KB
Volume
572
Category
Article
ISSN
0166-1280

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Calculation of binding free energies of
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## Abstract An understanding at the atomic level of the driving forces of inhibitor binding to the protein plasmepsin (PM) II would be of interest to the development of drugs against malaria. To this end, three state of the art computational techniques to compute relative free energiesβ€”thermodynami