Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: Comparisons with IR and vibrational circular dichroism spectra

Journal of Chemical Physics

Volumn 128, Issue 10, 2008, Pages

  Kwac, Kijeong ^a   Lee, Kyung Koo ^b   Han, Jae Bum ^b   Oh, Kwang Im ^b   Cho, Minhaeng ^b,c  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b Korea University   (South Korea)

^c Korea Basic Science Institute (KBSI)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIPOLE MOMENT; MOLECULAR DYNAMICS; POLARIZATION; QUANTUM THEORY; SOLVATION; WATER;

ALANINE DIPEPTIDES; VIBRATIONAL CIRCULAR DICHROISM SPECTRA;

PEPTIDES;

DIPEPTIDE; WATER;

ARTICLE; BIOLOGY; CHEMISTRY; CIRCULAR DICHROISM; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; QUANTUM THEORY;

CIRCULAR DICHROISM; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DIPEPTIDES; HYDROGEN BONDING; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; WATER;

EID: 40849105036     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2837461     Document Type: Article

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