Molecular Dynamics Simulations of Conformational Changes in 7-helix Trans-membrane Receptors

摘要

We sketch a complete methodology to perform molecular dynamics simulations (MD) of both inactive and partially activated states of 7-helix trans-membrane (7TM) receptors. In particular, we give details of a protocol for setting up the atomistic system and posterior MD simulations. The methodology is then applied to the case of bovine rhodopsin (bRho) and 5-HT_(2A) (serotonin) receptors, showing how the models can provide some insights into the activation process of G-protein coupled receptors (GPCRs).