Molecular bioinorganic systems

Bertini, I. Rosato, A. In Molecular Modeling and Dynamics of Bioinorganic Systems Banci, L., Comba, P. Eds. Kluwer Academic Publishers Dordrecht, 1997, 1. 

Piquemal J-P (2004) Evaluation of molecular interactions in bioinorganic systems from ab initio computations to polarizable force fields. PhD Thesis, UPMC number 2004PA066267, Universite Pierre et Marie Curie, Paris, France... 

The applications of polarized x-ray absorption spectroscopy (PXAS) for structure determination in inorganic and bioinorganic systems are discussed. PXAS studies of oriented samples add angular detail to the information obtained from x-ray absorption edges and from EXAFS. In some cases, PXAS can be used to determine molecular orientation. In other cases, PXAS can be used to infer the details of electronic structure or of chemical bonding. Some of the potential future applications of PXAS are discussed. 

Elizondo-Riojas, M.-A., Gonnet, F., Auge-Barrere-Mazouat, P., Allain, F., Ber-ges, J., Attias, R., Chottard, J.-C. and Kozelka J., in Band, L. and Comba, P. (eds.), Molecular Modeling and Dynamics of Bioinorganic Systems, Kluver Academic Publishers, 1997, p. 131. 

J. Li, P. Beroza, L. Noodleman, D. A. Case. In L. Banci P. Comba, editors. Molecular modeling and dynamics of bioinorganic systems, page 279, Dordrecht, 1997. Proceedings of NATO ASI workshop, Klnwer. 

Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry... 

One solution to such problems is provided by ab initio molecular dynamics (AIMD) simulations (11,53-57). These are still very expensive, but they include dynamical aspects and they are thus one of the most powerful tools to investigate bioinorganic systems if many conformations and unexpected events play a role. A necessary prerequisite will always be that inexpensive electronic structure methods such as DFT can be applied to the bioinorganic system of interest. 

The most striking feature of AIMD and the novelty over traditional molecular dynamics simulations is the fact that the electronic structure is available all the time. Therefore, the analysis of the wavefunction in the course of the simulation or along the trajectory is one of the major subjects that can contribute to the understanding on the molecular and on the electronic level. The importance of analyzing the wavefunction in bioinorganic systems has been shown in many applications, see also Section... 

In this chapter we survey the molecular mechanics and dynamics studies of bioinorganic systems reported to date. We also address the problems involved in carrying out such studies and point to possible strategies for dealing with them. 

L. Banci, P. Comba (eds.), Molecular Modeling and Dynamics of Bioinorganic Systems, 1997, Kluwer, Netherlands. 

Lucia Band and Peter Comba, Molecular Modeling and Dynamics of Bioinorganic Systems. Proceedings of the NATO Advanced Research Workshop, held 15-21 March 1997, in San Miniato (Pisa), Italy, in NATO ASI Series, Ser. 3, Vol. 41, Kluwer, Dordrecht, 1997. 

The previous chapters and examples were meant to familiarize the reader with current conventional ESR methodology and remove any barriers to the application of this kind of spectroscopy in electron-transfer studies. Unavoidably, not all aspects of inorganic ESR could be treated properly for instance, both the ESR spectroscopy of bioinorganic systems (e.g. heme species or iron-sulfur clusters) or materials chemistry (e.g. defect centers, radicals in zeolites) are vast and entirely independent research areas. Nevertheless, the molecular species presented here might serve as introductory examples to illustrate the versatility of this particular kind of magnetic resonance. 

C. Csiki, K. M. Norenbeig, C. M. Shoemaker, and M. Zimmer, Molecular Modeling and Dynamics of Bioinorganic Systems, L. Banci and P. Comba, Eds., Kluwer, Dordrecht, The Netherlands, 1997. 

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