ArticleThe journal of physical chemistry. A2025
Fully Atomistic Modeling in Computational Spectroscopy: Tryptophan in Aqueous Solution as a Test Case.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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 S
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