5 years ago

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation
Stefan Grimme, Christoph Bannwarth, Jakob Seibert
A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV–vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b05833

DOI: 10.1021/jacs.7b05833

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