Fully Atomistic Modeling in Computational Spectroscopy: Tryptophan in Aqueous Solution as a Test Case.

ABSTRACT: We present a multiscale computational protocol for the simulation of a wide range of spectroscopic properties─electronic, magnetic, and vibrational─of zwitterionic l-tryptophan in aqueous solution. The approach combines density functional theory (DFT) for the solute with polarizable embedding models (QM/FQ and QM/FQFμ) for the solvent, and incorporates extensive conformational sampling via classical molecular dynamics. The protocol successfully reproduces UV-vis and ECD spectra, including the characteristic S₀ → S₁ transition and chiroptical features, and captures the negative optical rotation at the sodium D-line with good agreement to experiment. NMR chemical shifts and spin-spin couplings are also computed, and a hybrid QM/FDE/FQFμ scheme is employed to improve the

SUBMITTER: Trinari M 

PROVIDER: S-EPMC12621259 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature