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How to do molecular orbital analysis to find d-orbitals involved in bonding in an organometallic compound?

in Cheminformatics/Softwares/Tools by

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 [1] and ORCA [2]. Continue reading “How to do molecular orbital analysis to find d-orbitals involved in bonding in an organometallic compound?” »

Bioinformatics and stem cell research- A mini review

in Softwares/Tools by

Stem cells are cells that can be differentiated into other types and are thus pluripotent with the ability to become cells of all lineages. Cells found in the blastocyst of embryos are called as embryonic stem cells or ESCs [1, 2] that are considered “gold” standard of pluripotency [3]. There are also adult stem cells found in several tissues for the purpose of repair such as mesenchymal stem cells that have been differentiated into various other tissues [4]. Continue reading “Bioinformatics and stem cell research- A mini review” »

Web-based tools for protein-peptide docking

in Docking/Tools by

Protein-protein interactions are considered necessary in the interactome analysis as they play an important in various biological processes such as post-translational modifications and signal transduction, and short peptides mediate around 40% of protein-protein interactions[1]. They are also found involved in some kind of infections and critical human diseases such as cancer [2,3]. Continue reading “Web-based tools for protein-peptide docking” »

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