Validation challenge of density-functional theory for peptides - Example of Ac-Phe-Ala5-LysH+

Journal of Physical Chemistry A

Volumn 118, Issue 35, 2014, Pages 7349-7359

  Rossi, Mariana ^a,b   Chutia, Sucismita ^a   Scheffler, Matthias ^a   Blum, Volker ^a,c  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c Duke University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BELT DRIVES; CHAINS; CONFORMATIONS; DISPERSIONS; INFRARED SPECTROSCOPY; NUMERICAL METHODS; PEPTIDES; SPACE RESEARCH; TEMPERATURE; VAN DER WAALS FORCES;

CONFORMATIONAL ENERGIES; CONFORMATIONAL SPACE; DISPERSION CORRECTION; EMPIRICAL FORCE FIELDS; EXCHANGE-CORRELATION FUNCTIONALS; HYBRID DENSITY FUNCTIONAL; PREDICTING THE SECONDARY STRUCTURES; SECONDARY STRUCTURES;

DENSITY FUNCTIONAL THEORY;

PEPTIDE;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; PROTEIN SECONDARY STRUCTURE; ROTATION; VALIDATION STUDY; VIBRATION;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; PEPTIDES; PROTEIN STRUCTURE, SECONDARY; ROTATION; SPECTROPHOTOMETRY, INFRARED; VIBRATION;

EID: 84908040202     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp412055r     Document Type: Article

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