Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach.
Jakob SchneiderKsenia KorshunovaZeineb Si ChaibAlejandro GiorgettiMercedes Alfonso-PrietoPaolo CarloniPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- coarse grained
- fine grained
- protein sequences
- protein protein
- hiv protease
- protein structure prediction
- drug design
- drug discovery
- high level
- virtual screening
- computational biology
- pose estimation
- protein structure
- sequence analysis
- energy landscape
- protein folding
- secondary structure
- shared memory
- amino acids
- higher order
- data mining