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.