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biochemistry, textile applications?
MathGroup et al: I have a question about the extent of the use of Mathematica in two areas. The first is in biochemistry research - in particular in applications in the break up of protein molecules into peptide fragments. As part of a project I have been doing for some biochemists here at UNC, I have written a Mathematica package that does the following: They have proteins that are constructed from 14 possible peptide fragments. It is possible to "cut" the molecules in many ways to produce smaller fragments. Their experimental apparatus is set up to measure the mass/charge ratios of whatever appears in their treated samples. In the process of breaking up and reconnecting, hydrogen and water masses are added or subtracted, disulfide links can occur and carbon dioxide molecules can hook to the fragments changing their masses. They get graphs showing peaks where significant concentractions of fragments occur. Mass/charge ratios for the major peaks are given also. It is very difficult to identify what fragments are being produced. I have written a package/notebook that computes all possible mass/charge values for all possible fragment structures and then gives them a way to enter one of their mass/charge experimental values and have the computer tell them (within some range) which fragments might have that mass/charge, what the other possible mass/charge values that fragment might also have, and how much carboxylation has occured. It seems to work very well and quite quickly even on a PC. It is being used successfully. The program is flexible enough to be generalized to molecules with more fragments, different masses, etc. They have urged me to find a way to generalize the program so that other researchers outside their group might find a use for the package. I am not a biochemist so I am not sure which directions such a generalization might take. So, I am asking any of you who have connections or knowledge in this area to make some suggestions. My second project is in a completely different area. I am working with some textile researchers who want to use fluid flow methods to study the production of thread and yarn from fibers. I would like to hear from Mathematica users who are working in textiles or fluid flow. I have only just begun this work so do not have much more detail than this. Thanks... Steve Christensen stevec at yoda.physics.unc.edu