Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation

► Construction of 3D model of CCR5 as a membrane protein. ► Molecular dynamics simulation study of CCR5 in the presence of lipid membrane. ► Exploring of CCR5 function with considering lipid membrane effects explicitly. ► Exploring mechanism of action of some antagonists in active site of CCR5.