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The present investigation reports DFT-based Born–Oppenheimer molecular dynamics simulations of the gas phase Ala 7 H + protonated peptide, in order to unravel the structure and dynamics of the peptide and its Infrared vibrational signatures. At 350K, the most statistically relevant conformations adopted by the globular folded Ala 7 H + peptide have the NH3+ N-terminus...
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