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HBonanza: A Computer Algorithm for Molecular-Dynamics-Trajectory Hydrogen-Bond Analysis

In the current work, we present a hydrogen-bond analysis of 2,673 ligand-receptor complexes that suggests the total number of hydrogen bonds formed between a ligand and its protein receptor is a poor predictor of ligand potency; furthermore, even that poor prediction does not suggest a statistically...

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Hlavní autoři: Durrant, Jacob D., McCammon, J. Andrew
Médium: Artigo
Jazyk:Inglês
Vydáno: 2011
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3218086/
https://ncbi.nlm.nih.gov/pubmed/21880522
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmgm.2011.07.008
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