Detergent micelle, simulation

Hemes encapsulated in aqueous detergent micelles find themselves in a large macromolecular cavity whose interaction is mainly hydrophobic. It has been suggested that such systems appear to simulate the electrostatic and hydrophobic interactions of the heme cavity in metalloproteins. The present article surveys reported studies on natural and synthetic hemes, both ferric and ferrous, incorporated inside micelles of different sizes and surface charges. The emphasis is laid on multinuclear NMR and optical spectroscopic studies. The effect of micellar interactions on the electronic properties of hemes is discussed and compared with that of the heme cavity in proteins. 

It has been suggested that aqueous micellar systems simulate the electrostatic and hydrophobic interactions of the heme cavity [15-23]. Pioneering studies by Simplicio et al. [15-17] have shown that the heme is monodispersed when encapsulated in aqueous micelles. They have studied binding of cyanide and other axial ligands to ferric hemes in micellar environments. These studies [15-23] indicated that a heme encapsulated in an aqueous detergent micelle finds itself inside a large macromolecular cavity whose interactions is primarily... 

In this paper we give an account of our ongoing effort to understand bacterial photosynthesis at the atomic level. First, we describe earlier simulations which investigate the nuclear motion coupled to the primary donor excitation in bacterial reaction centers (RC). Then, we discuss the molecular modeling of the chromophores of the RC of rhodohacter sphaeroides. Finally, we report on our latest molecular dynamics simulation results concerning a RC in a detergent micelle. 

In Fig. 6 we show a pictorial view of the RC protein surrounded by its detergent. The LDAO molecules are represented by their molecular surface and no water molecules are displayed. This picture is evocative of the detergent micellar structure revealed by the low r olution neutron scattering study of the RC crystal[30]. As in that investigation, our detergent has formed a distinct micelle around the protein. Its thickness along the quasi-C2 symmetry axis is around 25-30 A, similar to that obsa ed experimentally. We point out that in the simulation the micelle is a rather... 

Reactions Catalysed by Anionic Micelles.— The success of quantitative analysis of reactions catalysed by cationic micelles has encouraged a more detailed analysis of reactions catalysed by anionic micelles. The hydrolysis of the methyl and ethyl acetals of p-nitrobenzaldehyde in the presence of anionic detergents may be simulated with reasonable accuracy by ... 

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