Research Focus: Core Facilities
Biomolecular Computing and Graphics Facility
Faculty responsible:
Conn Mallett, Ph.D.
Al Claiborne, Ph.D.
.
Phone: (336) 716-3914
Email: conn@alien.biochem.bgsm.edu
alc@invader.bgsm.wfu.edu
Laboratory supervisor:
Joe Meador
Phone: (336) 716-3149
FAX: (336) 716-7671
Location of facility:
Hanes Building, Room 2023A
Laboratory purpose:
To provide a computing environment supporting protein crystallography, homology-based modeling of novel proteins, and interactive visualization of three-dimensional structures of both proteins and nucleic acids (and their complexes with specific ligands) and bioactive molecules such as drugs and lipid mediators. For further information please see "Resources and Environment for Protein Crystallography" at http://www.wfubmc.edu/biochem/xray/. .
Laboratory capabilities:
Software is available allowing WFUSM investigators to analyze X-ray diffraction data collected either locally or off-site at synchrotron light sources and to solve and refine high-resolution protein crystal structures making use of the latest computational methods.
Structure files available through the Protein Data Bank at Brookhaven National Laboratory can be accessed electronically for visualization and modeling.
Remote access to the Cambridge Structure Database, provided by the North Carolina Supercomputing Center, is available to users authorized by NCSC.
Examples of specific software applications available include structural modeling and minimization of mutant proteins, homology-based modeling of new protein structures, and conformational analyses and energy minimizations of small biomolecules.
Instrumentation:
The Biomolecular Computing and Graphics facility presently includes an SGI R5000 processor O2 workstation (1997) and an SGI R12000 x 2 dual processor OCTANE workstation with 1 GB RAM, a 24-inch monitor, and stereo graphics (1999). There is an older SGI Indigo2 XL workstation as well. The OCTANE currently runs several crystallographic software packages including d*TREK, CCP4, CNS, and "O"; the Tripos SYBYL suite is also available on both the O2 and OCTANE. The facility is maintained by a part-time student Employee (undergraduate Mathematics and Computer Science major at WFU) who serves as the system administrator.