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Inside Cover, Volume 113, Issue 6
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24404
Subject(s) - cover (algebra) , polarizability , citation , computer science , theoretical computer science , information retrieval , library science , physics , quantum mechanics , molecule , engineering , mechanical engineering
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.