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Manuel Doemer, Matteo Guglielmi, Prashanth Athri, Natalia S. Nagornova, Thomas R. Rizzo, Oleg V. Boyarkin, Ivano Tavernelli and Ursula Rothlisberger Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide International Journal of Quantum Chemistry 113

Article first published online: 5 APR 2012 | DOI: 10.1002/qua.24085

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The theoretical prediction of low energy-structures of gas-phase biomolecular ions is of great practical importance for the interpretation of cold ion spectroscopic data. A series of classical non-polarizable and polarizable force fields and a semi-empirical method for this purpose is benchmarked in this article. Their performance is discussed in relation to their potential use to efficiently explore conformational space and generate candidate structures for subsequent refinement at the DFT level.

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