Characterization of the conformational probability of N-acetyl- Phenylalanyl-NH 2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data

Journal of Physical Chemistry A

Volumn 109, Issue 24, 2005, Pages 5289-5302

  Chass, Gregory A ^a,b,c,e,f,g   Mirasol, Reinard S ^a,b,d   Setiadi, David H ^a,b   Tang, Ting Hua ^a,b   Chin, Wutharath ^c   Mons, Michel ^c   Dimicoli, Iliana ^c   Dognon, Jean Pierre ^c   Viskolcz, Bela ^d   Lovas, Sándor ^e   Penke, Botond ^d   Csizmadia, Imre G ^a,b,d  

^a Global Institute of COmputational Molecular and Materials Science GIOCOMMS   (Canada)

^b UNIVERSITY OF TORONTO   (Canada)

^c Centre National de la Recherche Scientifique   (France)

^d UNIVERSITY OF SZEGED   (Hungary)

^e CREIGHTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

^f UNIVERSITY OF ZARAGOZA   (Spain)

^g Zymeworks Inc   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL PROBABILITY; INTERMOLECULAR INTERACTIONS; JET-COOLED INFRARED DATA; PEPTIDE MODELS;

COMPUTATIONAL METHODS; CONFORMATIONS; DATA ACQUISITION; PROBABILITY DENSITY FUNCTION; PROTEINS; REDUCTION;

ORGANIC COMPOUNDS;

ACETYLPHENYLALANYLAMIDE; ALANINE; AMIDE; DRUG DERIVATIVE; GLYCINE; N ACETYLALANINAMIDE; N ACETYLGLYCINAMIDE; N-ACETYLALANINAMIDE; N-ACETYLGLYCINAMIDE; PHENYLALANINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COLD; COMPUTER SIMULATION; CONFORMATION; ELECTRON; HYDROGEN BOND; INFRARED RADIATION; INFRARED SPECTROPHOTOMETRY;

ALANINE; AMIDES; COLD; COLD TEMPERATURE; COMPUTER SIMULATION; ELECTRONS; GLYCINE; HYDROGEN BONDING; INFRARED RAYS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHENYLALANINE; SPECTROPHOTOMETRY, INFRARED;

EID: 22444439412     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040720i     Document Type: Article

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