Selectivity for chloride/proton exchange in CLC transporters investigated by multiscale molecular simulation
Several biological processes in channels and transporters may require a quantum mechanical treatment. This is the case of proton transport, which involves bond breaking and bond forming phenomena. The unit plans to investigate proton transport in CLC transporters by QM/MM methods. It will use the new QM/MM interface developed in the Bioexcel consortium (bioexcel.eu).
![Metadynamics–based free energy of excess proton at interface](/dynion_media/Bilder/Projekte/I+P6-font-356-height-159-width-480.png)