MadSci Network: Chemistry |
There are a number of molucular modeling simulations based on various types of quantum mechanical calcluations. Some of these are written by companies such as Evans & Sutherland (located in Utah I believe) and WaveFunction, Inc. (Irvine, CA)to name two of many. There has been much academic research in this area as well over the past 25-30+ years. I don't know if these programs model the kinetics of a chemical reaction. I believe that they can estimate the stability of any molucular structure. They allow you to 'fly' around the molecule that you have 'made' to observe its possible spatial structure. If you look into the chemical literature you will find that a lot of effort is going into this kind of computer simulation/study of molecules. I believe that there are journals devoted exclusively to the topic of applying computing techniques to chemical and biological problems. Check in your University library or in the Chemistry or Biology Departments.
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