RCMI Molecular Modeling and Computational Chemistry Center

The Molecular Modeling and Computational Chemistry Center was established in 1996 and is sponsored by the Research Centers in Minority Institutions Program (RCMI) of the National Institutes of Health. Computer-aided molecular design has become a vital tool to experimentalists. The last decade has witnessed the more general application of molecular mechanics to problems such as organic synthesis (computer-aided molecular design and synthesis planning), transition-state modeling, the interaction of molecules with solid surfaces, the calculation of free-energy changes in solution and the study of enzyme reaction in solution. Recent advances in computer technology and software development make possible sophisticated calculations of large molecules that were impossible only a few years ago. The chemical and pharmaceutical industries established in Puerto Rico are greatly interested in this type of research, useful in drug design. In addition, molecular modeling is proving to be an excellent aid to chemistry education.

The RCMI Molecular Modeling Center is helping to develop the research efforts and interests at the University of Puerto Rico and at local chemical and pharmaceutical industries. Several projects are under development, among these are:

  • the study of long-range electron transfer in proteins
  • mechanistic studies of synthietic methodologies of antibiotics through transition-state
  • modeling
  • the study of natural product interactions with DNA
  • mechanistic studies of new synthetic procedures

Currently, this facility consists of:

  • Silicon Graphics Power Challenge L server with two R10000 processors, 128 Mbytes of RAM and 10.7 Gbytes in hard drives
  • Silicon Graphics Indigo2 Solid Impact workstation with 192 Mbytes of RAM and 10.9 Gbytes in hard drives
  • 3 Silicon Graphics O2 workstations with R5000SC 200 MHz processors, 256 Mbytes od RAM and 4 Gbytes hard drives each
  • Modeling software such as InsightII/Discover, Quanta.Charmm, and Cerius² and Spartan
For additional information, please contact Dr. Jorge L. Colón.