摘要
Can we determine a high resolution protein structure quickly, say, in a week？ I will show this is possible by the current technologies together with new computational tools discussed in this article. We have three potential paths to explore： X-ray crystallography. While this method has produced the most protein structures in the PDB （Protein Data Bank）, the nasty trial-and-error crystallization step remains to be an inhibitive obstacle.NMR （Nuclear Magnetic Resonance） spectroscopy. While the NMR experiments are relatively easy to do, the interpretation of the NMR data for structure calculation takes several months on average.In silico protein structure prediction. Can we actually predict high resolution structures consistently？ If the predicted models remain to be labeled as “predicted”, and these structures still need to be experimentally verified by the wet lab methods, then this method at best can serve only as a screening tool. I investigate the question of “quick protein structure determination” from a computer scientist point of view and actually answer the more relevant question “what can a computer scientist effectively contribute to this goal”.
Can we determine a high resolution protein structure quickly, say, in a week？ I will show this is possible by the current technologies together with new computational tools discussed in this article. We have three potential paths to explore： X-ray crystallography. While this method has produced the most protein structures in the PDB （Protein Data Bank）, the nasty trial-and-error crystallization step remains to be an inhibitive obstacle.NMR （Nuclear Magnetic Resonance） spectroscopy. While the NMR experiments are relatively easy to do, the interpretation of the NMR data for structure calculation takes several months on average.In silico protein structure prediction. Can we actually predict high resolution structures consistently？ If the predicted models remain to be labeled as “predicted”, and these structures still need to be experimentally verified by the wet lab methods, then this method at best can serve only as a screening tool. I investigate the question of “quick protein structure determination” from a computer scientist point of view and actually answer the more relevant question “what can a computer scientist effectively contribute to this goal”.
基金
supported by the National High Tech Research and Development 863 Program under Grant No.2008AA02Z313 from China’s Ministry of Science and Technology
Canada’s NSERC under Grant No. OGP0046506
Canada Research Chair Program,an NSERC Collaborative Grant,Ontario’s Premier’s Discovery Award
