Structure exploration

As the time scale of the Raman scattering event ( 3.3 x 10 14 s for a vibration with a Stokes wave number shift of 1000 cm 1 excited in the visible) is much shorter than that of the fastest conformational fluctuations, an ROA spectrum is a superposition of snapshot spectra from all the distinct conformations present in a sample at equilibrium. Since ROA observables depend on absolute chirality, there is a cancellation of contributions from enantiomeric structures arising as a mobile structure explores the range of accessible conformations. Therefore, ROA exhibits an enhanced sensitivity to the dynamic aspects of biomolecular structure. In contrast, conventional Raman band intensities are blind to chirality and so are generally additive and therefore less sensitive to conformational mobility. Ultraviolet circular dichroism (UVCD) also demonstrates an enhanced sensitivity to the dynamics of chiral structures ... 

ELECTRONIC STRUCTURE EXPLORATION OF ACTIVE ELEMENT SURFACE FOR HYDROGEN SENSOR BASED ON WOj-x NANOPARTICLES... 

It s relatively easy to roll out programs that either require great structure (exploitation) or that require little or no structure (exploration). But working within the paradox of structure, exploring at times and exploiting at others, can be more difficult. To do this, you need a process that enables controlled divergence and convergence, and that accommodates those who are most comfortable with exploration as well as those who are most comfortable with exploitation. 

N. Pastor, L. Pardo and H. Weinstein. Does TATA matter A structural exploration of the selectivity determinants in its complexes with TATA box-binding protein. Biophys. 

Burdett, J.K. (1995) Topological aspects of chemical bonding and structure explored through the method of moments./. Mol. Struct. (Theochem), 336, 115-136. 

Figure 5.2. Structure query from RCSB with the structure IBNR (Bycroft et al., 1991). The Structure Explorer can link the user to a variety of other pages with information about this structure including sequence, visualization tools, structure similarity (neighbors), and structure quality information, which are listed on subsequent Web pages.

Links. PDB s search engine, the Structme Explorer, can be used to retrieve PDB records, as shown in Figure 5.2. The Structure Explorer is also the primary database of links to third-party aimotation of PDB structure data. There are a number of links maintained in the Structure Explorer to Internet-based three-dimensional structure services on other Web sites. Figme 5.2 shows the Structure Summary for the protein bamase (IBNR Bycroft et al., 1991). The Structure Explorer also provides links to special project databases maintained by researchers interested in related topics, such as structural evolution (FSSP Holm and Sander, 1993), structure-structure similarity (DALI Holm and Sander, 1996), and protein motions (Gerstein et al., 1994). Links to visualization tool-ready versions of the structure are provided, as well as authored two-dimensional images that can be very helpful to see how to orient a three-dimensional structure for best viewing of certain features such as binding sites. 

Figure 1 Nitrosyl ruthenium complexes structures explored in this work.

Visualization of Domain Structures by CL Spectroscopy. In addition to the capability to rapidly screen and evaluate residual stress characteristics in advanced ceramic materials and structures, exploration of new applications for the CL technique has been concurrently carried out. On the basis of the lattice dependence of CL spectra, we extensively applied CL microscopy to ferroelastic ceramics in order to obtain a widened body of structural information in a conventional scanning electron microscope, thus proposing this technique as more advantageous in terms of both spatial resolution and scanning flexibility above other spectroscopic methods. 

Entropic probes of molecular electronic structure have provided attractive tools for describing the chemical bond phenomenon in information terms. It is the main purpose of this survey to summarize alternative local entropy/information probes of molecular electronic structure, explore the information origins of chemical bonds, and present recent developments in orbital communication theory (OCT) [11,12,46,54-57]. The importance of nonadditive effects in the chemical bond phenomenon will be emphasized, and the information cascade (bridge) propagation of electronic probabilities in molecular information systems, which generate indirect bond contributions due to orbital intermediaries [58-62], will be examined. 

Herz-Eischler, Roger. A Mathematical History of the Golden Number. Mineola, N.Y Dover Publications, 1998. A well-structured exploration of the golden number and its discovery and rediscovery throughout history. 

Sifting, Winnowing, and Scaffolding Structured Exploration for Engineering in a Modern World... 

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