Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: Application to small peptides

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2857-2878

  Gaigeot, Marie Pierre ^a,b   Martinez, Michaël ^a,c   Vuilleumier, Rodolphe ^b  

^a Centre National de la Recherche Scientifique   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c EML Research gGmbH   (Germany)

Author keywords

Ab initio molecular dynamics; Infrared spectroscopy; Mode assignment; Peptides

Indexed keywords

AMIDES; COMPUTER SIMULATION; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS; MODE ASSIGNMENT; MOLECULAR SYSTEMS;

PEPTIDES;

EID: 38849114002     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701724974     Document Type: Article

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