QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra.

ABSTRACT: Cyanobacteriochromes are compact and spectrally diverse photoreceptor proteins that are promising candidates for biotechnological applications. Computational studies can contribute to an understanding at a molecular level of their wide spectral tuning and diversity. In this contribution, we benchmark methods to model a 110 nm shift in the UV/Vis absorption spectrum from a red- to a green-absorbing form of the cyanobacteriochrome Slr1393g3. Based on an assessment of semiempirical methods to describe the chromophore geometries of both forms in vacuo, we find that DFTB2+D leads to structures that are the closest to the reference method. The benchmark of the excited state calculations is based on snapshots from quantum mechanics/molecular mechanics molecular dynamics simulations. In our case,

SUBMITTER: Wiebeler C 

PROVIDER: S-EPMC6540152 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature