The importance of computational modeling of molecules for drug design and disease research is illustrated in a new paper appearing in Nature that outlines a new method of solving several baffling puzzles in molecular structure. The results come from an international collaboration leading to a new, high-performance method that rapidly determined the structure of protein molecules in several cases where previous methods had failed, according to a news release from the University of Washington.
The way a protein is structured on the molecular level, the researchers said, determines its function. In biotech, for example, researchers are interested in the structure of proteins to, among other things, design selectively targeting drugs, understand abnormal human proteins in diseases and design new proteins to not found in the natural world.
"The important new method described this week in Nature highlights the value of computational modeling in helping scientists to determine the structures and functions of molecules that are difficult to study using current techniques,"researcher Peter Preusch said in a statement. "Expanding the repertoire of known protein structures--a key goal of the NIH Protein Structure Initiative, which helped fund the research--will be of great benefit to scientists striving to design new therapeutic agents to treat disease."
The authors noted that the new procedures they outline required huge amounts of computational power. The researchers have developed automated procedures that potentially could narrow down the possibilities and lessen the number of times a model is rebuilt to make corrections. This automation could reduce computing time. Also, members of the general public contributed their unused home computer time to help figure out structural models of proteins through the "Fold It" program.