A glimpse of the Holy Grail?
Berendsen, H.J.
Science 282(5389): 642-643
1998
ISSN/ISBN: 0036-8075 PMID: 9841417 Document Number: 488574
In this issue, Duan and Kollman report the successful folding of a reasonably sized protein fragment by molecular dynamics simulation into a structure similar to the native state. Predicting the native conformation of a protein of known amino acid sequence is among the great quests of molecular biology and one of the most difficult challenges in the new field of bioinformatics. The researchers succeeded in applying molecular dynamics simulations to a solvated protein (small, but still 12,000 atoms) over a full microsecond and also saw the chain fold during 150 nanoseconds into a compact structure resembling the native state. Folding to the stable native state has not occurred so far, however, and the computer simulations do not offer any pertinent statistics on the process.