Molecular Modelling of Materials and Biological Macro Molecules

22 Sep 2020   -   26 Sep 2020
Metallurgical and Materials Engineering
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Molecular modeling and molecular simulations have become an essential part of different streams of sciences and engineering. Such computational techniques are not only confined within the advanced field of modern research but also have taken place in the curriculum of the undergraduate levels. The workshop would provide essential information on the basics of molecular modeling techniques to the faculties, and young researchers who want to gain experience in the areas of molecular modeling including biological, physical and chemical sciences, metallurgical and material engineering, and nano sciences.
Program content:
• Atomic scale materials modelling using VASP
• Modeling and simulations of biomolecules
• Electronic structure theory based modeling using GAUSSIAN program: Tutorial session for Optimization, UV spectra, NMR properties; Input file preparation and analysis of results.
• Atomic scale materials modelling using Materials Studio