Math software for protein folding

Igor.Pechersky at hboc.com Igor.Pechersky at hboc.com
Wed Jul 22 23:54:08 EST 1998


We are interesting in math back-end software for visualization of
(interactive) protein folding. The main criteria are - high performance -
Windows NT as platform - effective C++, OLE or, at least, DDE interface -
high flexibility for definition of fitness function (forcefields, molecular
surface, solvent availability, bumps) - support for fast 3D operations,
transformations between psi-phi and Cartesian coordinates - support for rapid
& robust minimization algorithms (steepest descents, variants of
Newton-Raphson, etc.) - support for molecular dynamics calculations (Verlet?)
- global optimization (genetic algorithms?) - more or less intuitive
programming language

Any suggestions/comparisons/thoughts will be welcomed.
Thanks,

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