Structures submitting

T. Lederer, G. J. Palm, P. Orth, W. Saenger, M. Takahashi, W. FhUen and W. Hinrichs, Unpubhshed structure submitted to the Protein Data Bank (pdb ID 2fjl). 

Based upon structure submitted to NIH by letter of October 12, 1959, sample submitted on June 14, 1960, and test results of July, 1961. 

Fig. 3. New structures versus new folds in the PDB. There is a constant increase in the number of new structures submitted to the PDB. The number of new folds shows significantly different behavior, with a sharp decrease in 2001. The data was taken from the official PDB statistics.

Dolsek, M. Fajfar, P. 2007. Effects of masonry infills on the seismic response of a four storey reinforced concrete frame — deterministic assessment. Engineering Structures, submitted. 

Molecule IX was not considered in the re-evaluation study with the DFT(d) method because its van der Waals correction was originally not parameterised for iodine. This parameterisation has now been carried out and the crystal structures of molecule IX have been optimised using the DFT(d) method. The experimental structure is found to be the lowest energy crystal packing alternative among all the predicted structures submitted by the 2004 blind test participants. 

An important experiment has been initiated by John Moult (CARB, Washington) those who determine protein structures submitted the sequences of proteins for which they were about to solve the structure to a to-be-predicted databa.se for each entry in that database predictors could send in their predictions before a given deadline (the public release of the structure) finally, the results were compared, and discussed during a workshop (in Asilomar, California). Two such experiments have been completed in December 1994 Proteins special issue. Vol. 23, 1995), and in December 1996 (to be published in Proteins, 1998). The results of both experiments demonstrated clearly that the goal to predict structure from sequence has not been reached, yet. So, has there been no improvement despite ardent attempts, and the explosion of knowledge deposited in databases ... 

Wade J, Ghosh S, Claydon P, Wu H. The cracking-resistance of silicon carbide ceramics with a heterogeneous grain structure. Submitted. 

Maikush structures are mainly used in patents, for protecting compounds related to an invention. The first generic claim, submitted by Markush, was granted in 1924 by the US Patent Office [87-90]. 

When the button "submit smiles is pressed, the SMILES string is sent to the web server of Molsoft, converted to 3D, and the 3D structure is displayed in a java molecule viewer on an automatically created web page (see Figure 2-139). Unfortunately, the Molsoft server does not support downloading of the 3D structures in a standard file format. 

Thus, the conversion of chemical names into structures consists of parsing the name into longest text fragments. These fragments are submitted to lexical analysis and the derived lexical units are compared with a collection of predefined units in a dictionary. 

A useful empirical method for the prediction of chemical shifts and coupling constants relies on the information contained in databases of structures with the corresponding NMR data. Large databases with hundred-thousands of chemical shifts are commercially available and are linked to predictive systems, which basically rely on database searching [35], Protons are internally represented by their structural environments, usually their HOSE codes [9]. When a query structure is submitted, a search is performed to find the protons belonging to similar (overlapping) substructures. These are the protons with the same HOSE codes as the protons in the query molecule. The prediction of the chemical shift is calculated as the average chemical shift of the retrieved protons. 

When the structure is submitted its 3D coordinates arc calculated and the structure is shown at the left-hand side in the form of a 2D structure as well as a rotatable 3D structure (see Figure 10.2-11). The simulation can then be started the input structure is coded, the training data are selected, and the network training is launched. After approximately 30 seconds the simulation result is given as shown in Figure 10,2-11. 

Submitting a structure to a calculation can be expensive in terms of human time and effort. HyperChem lets you build and display molecules easily. Since HyperChem contains a graphical interface, you can monitor the construction of molecules. 

BW Beck, Q Xie, T Ichiye. Computational study of S—H S hydrogen bonds m [4Ee-4S]-type ferredoxm x-ray and NMR structures Characterization and implications for redox potentials. Protein Sci, submitted. 

According to 10 CFR 50,73, the holder of an operating license for a nuclear power plant (the licensee) must submit an LER for a reportable event, within 30 days after discovery. An event b reportable regardless of the plant mode, power level, structure, system, or component that initiated the event. In addition the licensee must report the completion of any nuclear plant shutdown required by the plant s Technical Specifications or any operation or condition prohibited by the plant s Technical Specifications, or any deviation from the plant s Technical Specifications. LERs are available on the Internet at http //www.nrc.gov/NRR/DAILY/97mmdddr.htm, where inrn is the... 

Schopf has also obtained direct evidence for the location of th carbon end of the ethanamine chain by submitting dihydrocodeinoneoximr to a Beckmann rearrangement. This process, the steps in which an illustrated by partial formal for ring III, should provide an aldehydt (XLVc) if the oxime is correctly represented by the Gulland and Robinsoi formula (XLVb) and a ketone (XLVIc) if it has the structure (XLVIb required by the Wieland and Kotake formula. 

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