Molecular mechanics self-assembly models

Model of a supramolecular structure of polymolecular ensembles or clusters, determined by interaction and mutual arrangement of the forming molecules. At this level, the specific mechanisms of supramolecular chemistry, including molecular recognition, self-assembly, etc. [4] can be allocated. In most cases, it is possible to limit this area to objects with the sizes under 1 to 2 nm, since further increase in the sizes admits application of statistical concepts like phase and interphase surface. 

In order to achieve thorough fundamental understanding of bio molecular self-assembly, it is imperative to study ID tape-like self-assembly not only in bulk solution but also at interfaces. An example of a biologically relevant interface is that of the lipid bilayer. Systematic peptide-lipid studies have begun to offer an insight into the basic principles and mechanisms of interactions of selfassembling peptides with model lipid layers (Protopapa et al., 2006). 

Recently reported meso- and macroscale self-assembly approaches conducted, respectively, in the presence of surfactant mesophases [134-136] and colloidal sphere arrays [137] are highly promising for the molecular engineering of novel catalytic mixed metal oxides. These novel methods offer the possibility to control surface and bulk chemistry (e.g. the V oxidation state and P/V ratios), wall nature (i.e. amorphous or nanocrystalline), morphology, pore structures and surface areas of mixed metal oxides. Furthermore, these novel catalysts represent well-defined model systems that are expected to lead to new insights into the nature of the active and selective surface sites and the mechanism of n-butane oxidation. In this section, we describe several promising synthesis approaches to VPO catalysts, such as the self-assembly of mesostructured VPO phases, the synthesis of macroporous VPO phases, intercalation and pillaring of layered VPO phases and other methods. 

Crystal Growth Mechanisms, p. 364 Dendrimers, p. 432 The Diphenylmethane Moiety, p. 452 Hydrophobic Effects, p. 673 Ion Channels and Their Models, p. 742 Micelles and Vesicles, p. 861 Molecular Switches, p. 917 Molecular-level Machines, p. 937 Nonlinear Optical Materials, p. 973 Peptide Nanotubes, p. 1035 TT-TT Interactions Theory and Scope, p. 1076 Rotaxanes and Pseudorotaxanes, p. 1194 Self-Assembly Definition and Kinetic and Thermodynamic Considerations, p. 1248... 

The primary aim of molecular dynamics is to numerically solve the N-body problem of classical mechanics. Molecular dynamics methods are used for used for simulating molecular-scale models of matter in order to relate collective dynamics to single-particle dynamics. Typical situations for its application are self-assembly of structures, such as micelles and vesicles. 

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