2026-10-13T19:25:44Z https://www.scidb.cn/oai

10.57760/sciencedb.35500 2026-01-19T10:09:45Z

2026-01-19 Receptor-Specific Allosteric Architectures Underlie GPCR Coupling Specificity Despite Conserved Activation Mechanisms doi:10.57760/sciencedb.35500 en # Receptor G-protein subunit datasetThis repository contains the molecular dynamics (MD) simulation data used in the manuscript:"Receptor-Specific Allosteric Architectures Underlie GPCR Coupling Specificity Despite Conserved Activation Mechanisms"## ContentsThe dataset includes raw topology files (.pdb) and trajectory files (.dcd) for each system analyzed in the study, as well as the necessary checkpoint files to continue the MD simulations or restart from the point after minimization and equilibration.Additionally included are all MDPath processed outputs and renumbering to allow for easy replication of the findings showcased in the analysis.Each simulation subdirectory is organized by:- G-protein class- Protein/PDB## Directory StructureSupporting_Material/├── Gs/├── Gq/├── Gi/└── README## Example File NamingFor the MOR Gi-subunit bound system:- Supporting_Material/Gi/OPRM_8F7Q_PREPARED## UsageThese data files can be used to:- Reproduce the analyses in the manuscript- Perform additional studies based on this data Molecular Dynamics Simulations; GPCR; Allosteric Communication Marcel Bermúdez Marvin Taterra PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank