I spent ten years writing molecular modeling code, achieving a 10^12
to 10^17 speedup factor in
Systematic Search
Written in Ansi "C", it runs on Sun, Silicon Graphics, and Dec Alpha machines.
A variant of this software
is sold by Tripos Associates, in St.
Louis Mo. Under the name of
Receptor V3.2
Receptor uses a depth
first search of molecular conformation space with up to 45 degrees of freedom,
Adaptive Sampling
and
Radial Increments
in Distance Space to obtain a 95% confidence interval.
Capable of Multi-processing over networked heterogenous hosts, Receptor
still has no peer in its functionality. Molecules with over 10^48 conformations
are routinely handled in CPU seconds. Candidates for conformational
global minima are quickly produced and sorted by family for downstream
analysis.