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The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring

Rafał Kurczab1

  • 1Department of Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences, 12 Smętna Street, 31-343 Krakow, Poland.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|April 1, 2017
PubMed

Keywords:
MM/GBSA free energy calculationQM/MM dockinghalogen bondscoring function

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