Past Resources:
Molecular
modeling and computational chemistry have a long history at Washington
University with the first modeling system developed in 1967-1968 on
a 2K, 12-bit word machine (LINC) with graphical output to an oscillacope
(no vector generator so points on a line had to be calculated on the
fly). A unique element in the approaches taken here, historically, has
been an emphasis on systematic evaluation of solutions to complicated
molecular systems and practical applications to medicinal chemistry.
This led to the development of an integrated modeling package which
was the precursor of SYBYL, the software package marketed by Tripos
Inc., a leader in the field. The set of algorithms developed collaboratively
with Prof. Richard Dammkoehler and his colleagues of the Department
of Computer Science for systematic search of conformational space have
set the standard for systematic conformational analysis (dead-end elimination).
Current
Computational Resources:
The Center
for Molecular Design's main computing facility is a dedicated cluster
of 30 Pentium 4 2.8GHz servers. In addition,
the six Pentium 4 2.x GHz and four AMD 3000+ computers that serve as
workstations can be added to the cluster, when idle, by a sophisticated
workload management system. This system maximizes
the computing resources by hunting for idle CPUs. It also auto-mates
job queueing, resource monitoring, and job monitoring. There
are three SGI workstations that are used for molecular graphics, and
desktop computers that are used for word-processing, database management,
and various administrative tasks.
©2006 by the Department of Biochemistry
and Molecular Biophysics at Washington University School of Medicine.
