Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation

Viet Hoang Man, Xibing He, Phuong H. Nguyen, Celeste Sagui, Christopher Roland, Xiang-Qun Xie, Junmei Wang

Abstract: Highlights•Infrared (IR) spectra provides a wealth of information and applications.•Computational tools play an important role to interpret IR spectra observed in experiment.•An unpolarized laser simulation method is developed for Amide I IR spectrum calculation.•The method can contribute to the development of non-drug approaches for treatment of neurodegenerative diseases.