DescriptionMolecular modeling tools have become increasingly important in studying biological and chemical reactions and understanding their underlying mechanisms. This course is intended to help participants gain experience that would enable them to model their research problems. The objective of this course is to demonstrate the recent developments and importance of molecular modeling techniques in studying the structures of molecules, macromolecular biological systems, molecular surface interactions, novel catalyst design, prediction of active site interactions, and other applications. Methods from computational chemistry are routinely used to study complex molecules, molecule/surface interactions in atomic detail and to determine structures of short-lived intermediates and transition states, which are otherwise not possible to be isolated in the wet labs. This course will provide a set of stimulating interactive sessions using molecular modeling tools that would be useful to students and researchers working in biological and chemical sciences disciplines. This course will feature introductory lectures and a demonstration session. http://elibrary.bsu.az/azad/new/2547.pdf http://www.tau.ac.il/~ephraim/intro2comp.pdf
Dr. Syed Farhan Ahmad Pasha (PASHA) is a Lead Scientist with CRI SABIC at KAUST. He has a Ph.D. in Computational Chemistry with more than 14 years of research experience. He has been working at Korea Institute of Science and Technology, Seoul, Korea, as a Visiting Scientist, As Research Engineer at Atomic Energy Commission (CEA) France and as a Visiting Scientist jointly with Institute François du Petrol (IFP), Paris, France and KAUST Catalysis Center (KCC). His research interest includes application of quantum chemical calculations (DFT) and molecular dynamics calculations to understand reaction mechanisms of various chemical reactions. At SABIC he is currently involved in the design of materials and catalysts. http://scholar.google.com/citations?user=xibqTf0AAAAJ&hl=en&oi=ao
Dr. Jey Scaranto is a Lead Scientist in Computational Catalysis with SABIC. Her primary role is in the design of novel catalysts for important industrial applications. Jey did her Bachelors and Masters in Applied Chemistry and Doctorate in Chemical Sciences at the University of Venice (Italy). During her Ph.D. and postdoctoral studies, she worked on the adsorption of halogenated derivatives of methane and ethene on titanium dioxide surfaces using both infrared spectroscopy and DFT calculations. She also investigated computationally the surface acidity of TiO2 using carbon monoxide as probe molecule. During her Ph.D. she spent some months at the Imperial College of London where she developed a method to investigate the adsorption energetics using a periodic approach. The approach allows both to estimate the lateral effects between neighboring molecules and to determine the binding energy in the limit of an isolated adsorbed molecule. During her postdoctoral at the University of Wisconsin-Madison (USA) she worked on the adsorption and decomposition of molecules on metal surfaces and in particular she considered in detail the decomposition of formic acid on transition metals. Jey also simulated interactions between metal cations and generic molecules using quantum composite methods, like the complete basis set (CBS) methods.
Dr. Prince Xavier is a computational chemist/scientist in molecular chemistry with more than 24 years of research experience in academia and in industry. His research interests are in the areas of computational chemistry, theoretical organic chemistry, cheminformatics, bioinformatics, chemogenomics and molecular modeling. Dr. Xavier makes use of computational methods and models for the design of novel materials/catalysts, thermodynamic and kinetic profiling of organic and polymerization reactions, understanding the catalytic behaviour of enzymes and in designing/optimizing new molecules that could lead to medicines/therapeutic agents (computer-aided drug design), by the application of molecular mechanics, density functional theory (DFT), ab initio quantum mechanical and semi-empirical quantum mechanical methods. Dr. Xavier hails from Cochin, India. Read more about him at his LinkedIn profile: http://linkedin.com/in/cochinprince Favorite Quote: When you worry and hurry through your day, it is like an unopened gift... thrown away... Life is not a race, do take it slower... hear the music... before the song is over!
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