Local structure, dynamics

Rouviere, N., Vincent, M., Craescu, C. and Gallay, J, 1997, Immuiiosuppressor binding to the immuiiophilin FKBP59 affects the local structural dynamics of a surface beta-strand time-resolved fluorescence study. Biochemistry 36, 7339-7352. 

Structurally Dyuamic CA the only generalizations mentioned so far were generalizations of either the rules or state space. Another intriguing possibility is to allow for the lattice C itself to become a full participant in the dynamical evolution of the system, much as the classically static physical space-time arena becomes a bona-fide dynamic element in general relativity. The idea is to study the behavior of systems evolving according to both value and local structure rules ... 

The investigation of structural dynamics of CP is particularly topical in connection with the establishment of correlation between local intramolecular mobility and the reactivity of chain fragments. It has been established that groups located in the most mobile parts of the polymer chain exhibit the greatest reactivity [48], The chemical heterogeneity in relationship to local mobility is particularly... 

A very similar technique is atomic force microscope (AFM) [38] where the force between the tip and the surface is measured. The interaction is usually much less localized and the lateral resolution with polymers is mostly of the order of 0.5 nm or worse. In some cases of polymer crystals atomic resolution is reported [39], The big advantage for polymers is, however, that non-conducting surfaces can be investigated. Chemical recognition by the use of specific tips is possible and by dynamic techniques a distinction between forces of different types (van der Waals, electrostatic, magnetic etc.) can be made. The resolution of AFM does not, at this moment, reach the atomic resolution of STM and, in particular, defects and localized structures on the atomic scale are difficult to see by AFM. The technique, however, will be developed further and one can expect a large potential for polymer applications. 

Bahar, /., Erman, B, and Monnerie, L Effect of Molecular Structure on Local Chain Dynamics Analytical Approaches and Computational Methods. Vol. 116 pp. 145-206,... 

Egami T (2005) Electron-Phonon Coupling in High-Tc Superconductors 114 267-286 Egami T (2007) Local Structure and Dynamics of Ferroelectric Solids. 124 69-88 Eisenstein O, see Clot E (2004) 113 1-36... 

Lett., 71, 262 (2005). The Decisive Influence of Local Chain Dynamics on the Overall Dynamic Structure Factor Close to the Glass Transition. 

Equation (4.68) with a = 0 applies for linear or nicked circular DNAs. When r = r, the (initially) supercoiled DNA is predicted to experience no deformational strain, as it is fully relaxed, and to bind the same amount of dye as its linear counterpart with the same concentration of free dye. Under these conditions, the supercoiled and linear DNA/chloroquine complexes are expected to exhibit identical local structures, rigidities, and deformational dynamics. This important corollary to the standard model was untested till recently.(53)... 

Both routes have their limitations. The basic theory of complex structures, which are encountered with macromolecules, often does not allow analytic solutions. Incisive, though reasonable, approximations have to be introduced. On the other hand, rigorous simulations can be made by means of molecular dynamics, but this technique has the limitation that only rather small and fast moving objects can be treated within a reasonable time, even with the fastest computers presently available. This minute scale gives valuable information on the local structure and local dynamics, but no reliable predictions of the macro-molecular properties can be made by this technique. All other simulations have to start with some basic assumptions. These in turn are backed by results obtained from basic theories. Hence both approaches are complementary and are needed when constructing a reliable framework for macromolecules that reflects the desired relation to the materials properties. 

---