Computational Chemistry and Molecular Design Lab

Driving molecular innovation through modeling, simulation and computational design

Overview

Computer monitors display colorful 3D molecular structures in a laboratory setting, with a large screen showing a detailed protein model above two smaller monitors on a desk

The Computational Chemistry and Molecular Design Lab provides modeling software, hardware resources and expertise to support research in structure-based drug design and molecular discovery. The lab maintains a comprehensive library of commercial and academic modeling programs with multi-user licenses for tools such as Sybyl, Unity, Surflex Dock, CCP4, DOCK, HINT, Molconn-Z, ZAP, SCWRL, GRID and AutoDock.

The lab also supports training through graduate courses in molecular modeling, offered through the Department of Medicinal Chemistry.

Equipment

The lab is equipped with 18 Apple MacPro and Linux workstations, a local GPU cluster and more than 30 terabytes of disk storage managed by a Linux server with automated backup. High-speed gigabit networking connects the systems for efficient data sharing and processing.

Members

Lead: Glen Kellogg, Ph.D.
Piyusha Pagare, Ph.D.
Balaji Nagarajan, Ph.D.
Ka Un Lao, Ph.D.