The atomistic molecular modeling methodology was ﬁrst utilized
in the biopharmaceutical area (McCammon, 1977: ﬁrst molecular-
dynamic simulation of a protein). With increasing hardware power
and decreasing overall costs, this technique also later found wide-
spread application in polymer research (Theodorou and Suter,
1985a, 1985b: ﬁrst simulations of a glassy amorphous polymer).
With the growing number of applications, a trend toward the
development, marketing, and utilization of large complex commer-
cial software packages (e.g., Sybil from Tripos Inc., MaterialStudio,
Cerius, Discover from Accelrys Inc.) also started. The major advan-
tage of this approach is that the respective user can focus on the
scientiﬁc problems to be solved by molecular modeling. The dis-
advantages are almost unavoidable “black-box” problems.