Title : Comparative study of electrostatic models for the amide-I and -II modes: linear and two-dimensional infrared spectra.

Pub. Date : 2010 Jan 28

PMID : 20050636






2 Functional Relationships(s)
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1 Unrestrained molecular dynamics simulation of a 3(10)-helical peptide, Z-Aib-L-Leu-(Aib)(2)-Gly-OtBu, in CDCl(3) is performed using the AMBER ff99SB force field, and the linear and two-dimensional infrared (2D IR) spectra are simulated on the basis of a vibrational exciton Hamiltonian model. cdcl ANIB1 Homo sapiens
2 Unrestrained molecular dynamics simulation of a 3(10)-helical peptide, Z-Aib-L-Leu-(Aib)(2)-Gly-OtBu, in CDCl(3) is performed using the AMBER ff99SB force field, and the linear and two-dimensional infrared (2D IR) spectra are simulated on the basis of a vibrational exciton Hamiltonian model. cdcl ANIB1 Homo sapiens