التفاصيل البيبلوغرافية
| العنوان: |
Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches |
| المؤلفون: |
Sundararajan, M., Riplinger, C., Orio, M., Wennmohs, F., Neese, F. |
| المصدر: |
Encyclopedia of Inorganic Chemistry |
| سنة النشر: |
2009 |
| المجموعة: |
Max Planck Society: MPG.PuRe |
| الوصف: |
In this article, we discuss some aspects of the combined quantum mechanics/molecular mechanics (QM/MM) method for the calculation of energetics and spectroscopic parameters of protein‐bound cofactors. Following a brief introduction to the theory of the QM/MM approach, some selected examples are discussed that illustrate the use of this methodology in theoretical spectroscopic studies. The examples cover the following: (i) excitation energies for the S 0 → S 1 transition in bacteriorhodopsin; (ii) electron paramagnetic resonance (EPR) and absorption spectra of plastocyanin; and (iii) the spin Hamiltonian parameters of compound I in cytochrome P450 cam . |
| نوع الوثيقة: |
book part |
| اللغة: |
English |
| Relation: |
http://hdl.handle.net/21.11116/0000-0008-333E-A |
| الاتاحة: |
http://hdl.handle.net/21.11116/0000-0008-333E-A |
| رقم الانضمام: |
edsbas.41BB5E50 |
| قاعدة البيانات: |
BASE |