26 September 2022 0 130 Report

hello all experts, I've applied a molecular docking between hormone and G-protein receptor and I insert the complex into a POPC membrane via charm GUI. once I run MD simulations via GROMACS , RMSD values were more than 2 angstroms.. no straight plots were observed and when I asked an expert person, the answer was its OK because the receptor has 6 loops and I should run RMSF and RG... RMSF showed fluctuations at loop rejoins and RG results were ok... is there any explanation for this issue?

have a nice day

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