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Molecular Dynamics simulations to understand cancer, infection and aging at the membrane level.

SuPepMem provides both the input files necessary to run the simulation (topology, MD input parameters, etc) and also some selected analysis, including molecular dynamics based descriptors.

SuPepMem has been developed by the Computational Biophysical Chemistry group at CiQUS and the Soft Matter & Molecular Biophysics group at the Faculty of Physics (Universidade de Santiago de Compostela, Spain). The database is open to MD simulations of other users (after quality check by a SuPepMem member). Please contact us at [email protected] or [email protected] if you are interested in depositing your trajectories or if you have any problem or suggestion.

So far, simulations of different ETPs (Endogenous Therapeutic Peptides) interacting with different membrane models are available in the database (Fig.1).

Figure 1: Frame of one of the simulations showing the interaction of an ETP with one of the membrane models.