Structure modeling of chemical compounds finds essential application in the field of cheminformatics. It is used to study the structural stability, metal-ion bonding, the presence of electrons, closed and open shell energies, the reactivity of complexes, molecular orbital analyzes, molecular mechanics, and so on. There is some software available for structural modeling of chemical compounds/complexes and the most widely used are Gaussian  and ORCA . Continue reading “How to do molecular orbital analysis to find d-orbitals involved in bonding in an organometallic compound?” »
This is a video tutorial to demonstrate the analysis of Autodock Vina results using PyMol, in continuation of our existing docking tutorial.
Bioinformatics analyses have become long and difficult as it involves a large number of steps implemented for data processing. Bioinformatics pipelines are developed to make this process easier, which on one hand automate a specific analysis, while on the other hand, are still limited for investigative analyses requiring changes to the parameters used in the process. Continue reading “BETSY: A new backward-chaining expert system for automated development of pipelines in Bioinformatics” »