Benchmark Between Molecular Docking and SAPT Calculations in Biological Systems: Interaction of Opioid Receptors and Ligands.

Vol 2, 2023 - 161995
Pôster / Poster
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Abstract

Evaluate the accuracy of interaction energy decomposition in biological systems.

Validate docking calculations against SAPT quantum calculations for opioid receptor-ligand systems.

Recalibrate DOCK6's scoring function based on state of art methods for intermolecular interactions.

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Institutions
  • 1 Universidade de Brasília
  • 2 Stony Brook University / Applied Mathematics and Statistics
Track
  • Development and/or implementation of Method/Theory
Keywords
Opioids; Benchmark; Symmetry-Adapted Pertubation Theory; molecular docking