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Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy
2018
Physical Chemistry, Chemical Physics - PCCP
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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