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Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

[Image: see text] Computational prediction of noncovalent binding free energies with methods based on molecular mechanical force fields has become increasingly routine in drug discovery projects, where they promise to speed the discovery of small molecule ligands to bind targeted proteins with high...

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Bibliografski detalji
Izdano u:J Chem Theory Comput
Glavni autori: Henriksen, Niel M., Gilson, Michael K.
Format: Artigo
Jezik:Inglês
Izdano: American Chemical Society 2017
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5606194/
https://ncbi.nlm.nih.gov/pubmed/28696692
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00359
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