I. INTRODUCTIONWith the evolution of high-performance and highthroughput distributed computing and with the proliferation of nuclear magnetic resonance (NMR) data, we are at the dawns of a new era in molecular research and pharmaceutical drug design. A focus is set by current research on molecular structure prediction, molecular folding and molecular docking. Computational modeling and prediction offer an alternative to laboratory experimentation, unfeasible for large size molecules. A viable approach for addressing the implied complexity matters is grid computing, nowadays admitted as a powerful way for achieving high performance on computational-intensive applications.The protein structure prediction problem, further referred to as PSP, is one of the particularly interesting challenges of