Inside Cover, Volume 113, Issue 6


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In the cover article on page 808, Ursula Rothlisberger and co-workers compare the performance of different computational methods with respect to their ability to reproduce the relative energetics and to generate candidate structures for subsequent refinement at the higher level of theory for medium-sized biomolecules. A series of classical non-polarizable and polarizable force fields and a semiempirical method for this purpose are benchmarked against their capacity to predict the ground state structure of protonated gramicidin S, a cyclic decapeptide and natural antibiotic against bacteria and fungi, for which the native structure is unknown.