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Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

Tapta Kanchan Roy, Vladimir Kopysov, Aleksandr Pereverzev, Jiří Šebek, R. Benny Gerber, Oleg V. Boyarkin
2018 Physical Chemistry, Chemical Physics - PCCP  
Intrinsic structure of pentapeptide Leu-enkephalin: quantum VSCF calculations meet cold ion spectroscopy.  ...  programming simulated annealing method (DEEPSAM) 7 was used which follows global optimization evolutionary algorithm based on hybrid PES.  ...  This locally developed algorithm is implemented in TINKER S7 with a PYTHON wrapping. This method has been proved suitable for the conformational search of biomolecules.  ... 
doi:10.1039/c8cp03989e pmid:30234204 fatcat:f7afd52fwfcdlpdccpmzzlkpaq