Binding affinity between AhR and exogenous/endogenous ligands: molecular simulations and biological experiment

No abstract is available for this paper.

• Publication year

  2015

• Venue

  Molecular Simulation

• Publication date

  2015-03-05

• Fields of study

  Biology, Medicine, Chemistry

• Identifiers
  DOI 10.1080/08927022.2014.899696
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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  1999cited by this paper
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  1999cited by this paper
• Ah receptor signaling pathways.

  1996cited by this paper
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  1996influential reference
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  1994cited by this paper
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  1993influential reference
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