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Solid‐state IR–LD spectroscopic and theoretical analysis of arginine‐containing peptides

Structural prediction and IR‐characteristic bands assignment of arginine‐containing tri‐ and tetrapeptides glycyl‐glycyl‐arginine (GGArg) and glycyl‐glycyl‐arginyl‐alanine (GGArgAla) have been carried out, using linear‐dichroic infrared (IR–LD) spectroscopy of oriented solid‐samples in a nematic liquid crystal suspension. Spectroscopic data have been supported with ab initio analysis (Hartree–Fock level of theory and 6‐31++G** basis set). Predicted geometry parameters have been compared with known crystallographic ones of similar peptides, indicating a good correlation. © 2006 Wiley Periodicals, Inc. Biopolymers 83: 39–45, 2006