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Implicit ligand theory for relative binding free energies

Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original...

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Bibliografiske detaljer
Udgivet i:J Chem Phys
Main Authors: Nguyen, Trung Hai, Minh, David D. L.
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2018
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5851784/
https://ncbi.nlm.nih.gov/pubmed/29544299
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5017136
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