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).
Prof. Dr. Paolo Carloni
Institute of Neuroscience and Medicine – Computational Biomedicine (INM-9)