SWISS-MODEL64 (link) homology modeling was applied to restore missing residues in the GPCR structures and models, particularly in the ECL2, ICL2, and ECL3. Charges of the ligands were listed in
Structural Insights into Allosteric Modulation of GPCRs
SWISS-MODEL64 (link) homology modeling was applied to restore missing residues in the GPCR structures and models, particularly in the ECL2, ICL2, and ECL3. Charges of the ligands were listed in
Corresponding Organization :
Other organizations : University of Kansas
Variable analysis
- Experimental structures and computational models of allosteric modulator-bound class A and B GPCRs
- Outcomes of the simulations performed on the GPCR structures and models
- POPC membrane lipid bilayers
- 0.15M NaCl
- AMBER force field parameter sets (ff19SB for proteins, GAFF2 for ligands, LIPID17 for lipids, and TIP3P for water), except for A1AR simulations which used the CHARMM36m force field parameter set
- Removal of water and heteroatom molecules except the ligands and receptor-bound ions
- None specified
- None specified
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