TY - JOUR
T1 - Amide I modes in the N-methylacetamide dimer and glycine dipeptide analog
T2 - Diagonal force constants
AU - Ham, Sihyun
AU - Cho, Minhaeng
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2003/4/15
Y1 - 2003/4/15
N2 - Extensive ab initio vibrational analyses were performed for three series of dimer systems consisting of two trans-NMA molecules varying the intermolecular distance. i.e., α-helical, parallel, and antiparallel β-sheet conformations. Using the Hessian matrix reconstruction method, the local amide I mode frequencies of each peptide and the coupling constants were obtained for a number of NMA dimer and GD conformations.
AB - Extensive ab initio vibrational analyses were performed for three series of dimer systems consisting of two trans-NMA molecules varying the intermolecular distance. i.e., α-helical, parallel, and antiparallel β-sheet conformations. Using the Hessian matrix reconstruction method, the local amide I mode frequencies of each peptide and the coupling constants were obtained for a number of NMA dimer and GD conformations.
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U2 - 10.1063/1.1559681
DO - 10.1063/1.1559681
M3 - Article
AN - SCOPUS:0038637862
VL - 118
SP - 6915
EP - 6922
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 15
ER -