The textbook tells us that, the Computational Chemistry is a comprehensive study of chemistry, biology, modeling, data mining, engineering, and medicine including medicinal chemistry and chemical biology. The solution of interesting chemical problems can be achieved by using the application of chemical, mathematical and computing skills.
At Aaranya Biosciences we understand in computational chemistry in terms of research in developing small functional molecules with specific physicochemical or biological properties; including protein-ligand interaction, property prediction, electronic structure modeling, chemical synthesis, dynamics and kinetics, and basic drug discovery.
Our objective is to develop a translational drug informatics to locate the complex challenges in the development of chemical probes and human therapeutics to increase the pace of the process and to increase the success rate.
The team of scientists at Aaranya Biosciences aim is to acquire, grasp, and effectively apply the knowledge from all accessible relevant internal and external data sources and tools, and researchers.
Computational chemistry is very helpful in calculating electronic structure determinations , geometry optimizations, frequency calculations, transition structures, protein calculations, i.e. docking, electron and charge distributions, potential energy surfaces (PES), rate constants for chemical reactions (kinetics),thermodynamic calculations- heat of reactions, energy of activation before the actual experiments and the scientists can be better equipped to make observations.
Molecular modeling is used to model or mimic the behavior of molecules.
It can be applied in various fields like computational chemistry, drug design, computational biology and material science for studying molecular systems ranging from small chemical systems
Virtual screening helps to identify new molecules which could block disease causing targets. This method is very useful in large libraries of compounds to be assessed for their
To predict the activity of a viable compound, knowledge of structure activity of the compound with biological activities is required.
This can be applied to detect the