Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface

The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and allowed us to predict the dynamic behavior of hCx46wt and the cataract related mutant hCx46N188T as well as two artificial mutants hCx46N188Q and hCx46N188D. Within the 50 ns simulation time the docked complex composed of the mutants dissociate while hCx46wt remains stable. The data indicates that one hCx46 molecule forms 5-7 hydrogen bonds (HBs) with the counterpart connexin of the opposing connexon. These HBs appear essential for a stable docking of the connexons as shown by the simulation of an entire gap junction channel and were lost for all the tested mutants. The data described here are related to the research article entitled "The cataract related mutation N188T in human connexin46 (hCx46) revealed a critical role for residue N188 in the docking process of gap junction channels" (Schadzek et al., 2015) [1].

Centre-of-mass motion in multi-particle Schrodinger-Newton dynamics

We investigate the implication of the nonlinear and non-local multi-particle Schrodinger-Newton equation for the motion of the mass centre of an extended multi-particle object, giving self-contained and comprehensible derivations. In particular, we discuss two opposite limiting cases. In the first case, the width of the centre-of-mass wave packet is assumed much larger than the actual extent of the object, in the second case it is assumed much smaller. Both cases result in nonlinear deviations from ordinary free Schrodinger evolution for the centre of mass. On a general conceptual level we include some discussion in order to clarify the physical basis and intention for studying the Schrodinger-Newton equation.