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Insights into scFv:drug binding using the molecular dynamics simulation and free energy calculation

Molecular dynamics simulations and free energy calculation have been performed to study how the single-chain variable fragment (scFv) binds Methamphetamine (METH) and Amphetamine (AMP). The structures of the scFv:METH and the scFv:AMP complexes are analyzed by examining the time-dependence of their...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Hu, Guodong, Zhang, Qinggang, Chen, L. Y.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2010
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3144287/
https://ncbi.nlm.nih.gov/pubmed/21110054
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0892-4
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