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Mol Inform. 2016 Sep;35(8-9):440-8. doi: 10.1002/minf.201501011. Epub 2016 Jul 19.

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova.

Author information

  • 1Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5, Padova, Italy.
  • 2Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5, Padova, Italy. stefano.moro@unipd.it.

Abstract

In this review, we present a survey of the recent advances carried out by our research groups in the field of ligand-GPCRs recognition process simulations recently implemented at the Molecular Modeling Section (MMS) of the University of Padova. We briefly describe a platform of tools we have tuned to aid the identification of novel GPCRs binders and the better understanding of their binding mechanisms, based on two extensively used computational techniques such as molecular docking and MD simulations. The developed methodologies encompass: (i) the selection of suitable protocols for docking studies, (ii) the exploration of the dynamical evolution of ligand-protein interaction networks, (iii) the detailed investigation of the role of water molecules upon ligand binding, and (iv) a glance at the way the ligand might go through prior reaching the binding site.

KEYWORDS:

Adenosine Receptors; DockBench; G-protein Coupled Receptors (GPCRs); Homology Modeling; Molecular Docking; Molecular Dynamics; Supervised Molecular Dynamics

PMID:
27546048
DOI:
10.1002/minf.201501011
[PubMed - in process]
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