Systematic multiscale simulation of membrane protein systems

Current multiscale simulation approaches for membrane protein systems vary depending on their degree of connection to the underlying molecular scale interactions. Various approaches have been developed that include such information into coarse-grained models of both the membrane and the proteins. By contrast, other approaches employ parameterizations obtained from experimental data. Mesoscopic models operate at larger scales and have also been employed to examine membrane remodeling, protein inclusions, and ion channel gating. When bridged together such that molecular-level information is propagated between the different scales, a systematic multiscale methodology for membrane protein systems can be achieved.