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From chemRxiv
Sorbonne University

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

Polarizable force fields are an essential component for chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic approximations or perturbative treatments. In this contribution we examine the performance of such an approach for the vibrational spectroscopy of the alanine amino acid, in the gas and condensed phases, from the Fourier transform of appropriate time correlation functions generated along molecular dynamics (MD) trajectories. While the infrared (IR) spectrum only requires the electric dipole moment, the vibrational circular dichroism (VCD) spectrum further requires knowledge of the magnetic dipole moment, for which we provide relevant expressions to be used under polarizable force fields. The AMOEBA force field was used to model alanine in the neutral and zwitterionic isolated forms, solvated by water or nitrogen, and as a crystal. Within this framework, comparison of the electric and magnetic dipole moments to those obtained with nuclear velocity perturbation theory based on density-functional theory for the same MD trajectory are found to agree well with one another. The statistical convergence of both the IR and VCD spectra is examined and found to be more demanding in the latter case.
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Published on July 24, 2023
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