A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins.
نویسندگان
چکیده
We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.
منابع مشابه
Molecular recognition in protein complexes involved in electron transfer.
Introduction Electron transfer reactions involving protein complexes are important in many biological processes, including photosynthesis, respiration, nitrogen fixation and steroid synthesis. The interprotein electron transfer reaction occurs either by orbital overlap or through a number of chemical bonds in the polypeptide chain that act as pathways for the electrons to communicate with the t...
متن کاملBiosynthesis of iron-sulphur clusters is a complex and highly conserved process.
Iron-sulphur ([Fe-S]) clusters are simple inorganic prosthetic groups that are contained in a variety of proteins having functions related to electron transfer, gene regulation, environmental sensing and substrate activation. In spite of their simple structures, biological [Fe-S] clusters are not formed spontaneously. Rather, a consortium of highly conserved proteins is required for both the fo...
متن کاملKINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER
Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...
متن کاملThe redox potentials of the two-iron plant and algal ferredoxins. An electrostatic model.
The two-iron-sulphur co-ordination centre in plant and algal ferredoxins is considered as a collection of charged ions whose net negative charge is twice that of the one-iron-sulphur protein rubredoxin. Calculation of the electrostatic free-energy changes for reduction of the two types of proteins indicates that the redox potential of the two-iron-sulphur proteins should be more negative than t...
متن کاملOrtho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study
Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Biochemical Society transactions
دوره 33 Pt 1 شماره
صفحات -
تاریخ انتشار 2005