## Abstract Electronic spectra of guanine in the gas phase and in water were studied by quantum mechanical/molecular mechanical (QM/MM) methods. Geometries for the excitedโstate calculations were extracted from groundโstate molecular dynamics (MD) simulations using the selfโconsistentโcharge densit
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
โ Scribed by Antonio Monari; Thibaut Very; Jean-Louis Rivail; Xavier Assfeld
- Book ID
- 113021785
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 492 KB
- Volume
- 131
- Category
- Article
- ISSN
- 1432-2234
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## Abstract Here we improved our hybrid QM/MM methodology (Houjou et al. J Phys Chem B 2001, 105, 867) for evaluating the absorption maxima of photoreceptor proteins. The renewed method was applied to evaluation of the absorption maxima of several retinal proteins and photoactive yellow protein. Th
## Abstract A detailed study of the influence of the surrounding protein on magnetic and optical spectra of metalloproteins is presented using the quantumโmechanical/molecular mechanical (QM/MM) approach. The wellโstudied type I copper site in plastocyanin in the cupric oxidation state is taken as