Tuesday, October 19, 2010

aXe eM eL

Extensible Markup Language (XML) is a set of rules for encoding documents in machine-readable form. It is defined in the XML 1.0 Specification produced by the W3C, and several other related specifications, all gratis open standards.
XML's design goals emphasize simplicity, generality, and usability over the Internet. It is a textual data format with strong support via Unicode for the languages of the world. Although the design of XML focuses on documents, it is widely used for the representation of arbitrary data structures, for example in web services.
Many application programming interfaces (APIs) have been developed that software developers use to process XML data, and several schema systems exist to aid in the definition of XML-based languages.

Here is an example of :

XML Tree





XML Syntax



XML Table



Molecular Mechanics Semi Empirical Ab Initio
Very fast speedFast speedSlow speed
Restriction parameterGood accuracyVery good accuracy
Very good protein modellingGood protein modellingBest protein modelling

For more information, click here.

Sunday, October 17, 2010

Crystal Structure of LEXA Protein in 3D

To view this structure at every angle, we must open it in rasmol





The Protein Data Bank (PDB) is a repository for the 3-D structural data of large biological molecules, such as proteins and nucleic acids. The data, typically obtained by X-ray crystallography or NMR spectroscopy and submitted by biologists and biochemists from around the world, are freely accessible on the internet. The PDB is overseen by an organization called the Worldwide Protein Data Bank, wwPDB.
The PDB is a key resource in areas of structural biology, such as structural genomics. Most major scientific journals, and some funding agencies, such as the NIH in the USA, now require scientists to submit their structure data to the PDB. If the contents of the PDB are thought of as primary data, then there are hundreds of derived (i.e., secondary) databases that categorize the data differently. For example, both SCOP and CATH categorize structures according to type of structure and assumed evolutionary relations; GO categorize structures based on genes.




RasMol is a computer program written for molecular graphics visualization intended and used primarily for the depiction and exploration of biological macromolecule structures, such as those found in the Protein Data Bank. It was originally developed by Roger Sayle in the early 90s.


RasMol includes a language (for selecting certain protein chains, or changing colors etc). Jmol and Sirius has incorporated the RasMol scripting language into its commands.
Protein Databank (PDB) files can be downloaded for visualization from the Research Collaboratory for Structural Bioinformatics (RCSB) bank. These have been uploaded by researchers who have characterized the structure of molecules usually by X-ray crystallography or NMR spectroscopy.




Classification Hydrolase
Structure Weight45527.49
Typepolypeptide(L)
Scientific NameThermotoga maritima

To download the installer, you click here. To obtain different structure of protein, this link can fulfill your needs.

Tuesday, October 12, 2010

SMILES of Joy ( ^ _ ^ )

The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.

SMILES development was initiated by David Weininger in the late 1980s using the concept of a graph with nodes as atoms and edges as bonds to represent a molecule. Parentheses are used to indicate branching points and numeric labels designate ring connection points. The basic SMILES grammar also includes as well as isotopic information, configuration about double bonds, and chirality leading to what is known as isomeric SMILES.






There are also SMILES formula for every molecule

Molecule Structure SMILES Formula
DinitrogenN≡NN#N
Methyl isocyanate (MIC)CH3–N=C=OCN=C=O
Copper(II) sulfateCu2+ SO42-[Cu+2].[O-]S(=O)(=O)[O-]

Fro more inforemation, you click this Link

Sketching Chemistry



 
ACD/ChemSketch is a chemical drawing software package from Advanced Chemistry Development,
Inc. designed to be used alone or integrated with other applications. ChemSketch is used to draw
chemical structures, reactions and schematic diagrams. It can also be used to design chemistry related
reports and presentations.

Ploting the energy against reaction coordinate graph





2D bonding
Assembling lab equipments
Even making one shape can produce this DNA
Scattering lipids

Here are some features and benefits of chemsketch:


Features Benefits
* Draw and view structures in 2D, or render in 3D to view from any angle
* Draw reactions and reaction schemes, and calculate reactant quantities
* Generate structures from InChI and SMILES strings
* Generate IUPAC systematic names for molecules of up to 50 atoms and 3 ring structures
* Predict logP for individual structures
* Search for structures in the built-in dictionary of over 165,000 systematic, trivial, and trade names
* Visualize chemical structures in 2D or 3D to gain more insight into spatial configurations, and relationships to molecular properties
* Create professional reports, working with structures, text, and graphics simultaneously

The link here will provide more information on ACD and Chemsketch

Excel - Lent Tutorial



Microsoft Excel has the basic features of all spreadsheets, using a grid of cells arranged in numbered rows and letter-named columns to organize data manipulations like arithmetic operations. It has a battery of supplied functions to answer statistical, engineering and financial needs. In addition, it can display data as line graphs, histograms and charts, and with a very limited three-dimensional graphical display.

Here's how we apply excel for our tutorial :

Application of Beer's Law
The percentage of injury with the starting temperature of the body
The number of housing from 1990 to 1997
Titration graph


Year Version
2010Excel 2010 (version 14)
2007Excel 2007 (version 12)
2003Excel 2003 (version 11)
2001Excel 2002 (version 10)
1999Excel 2000 (version 9.0)

Moreover, click on this excel link will give you more information on microsoft excel......