Research topics
Ab initio phasing with de novo models:
We are developing new computational methods to solve the X-ray crystallographic phase problem for protein structure determination. Our efforts are focused on improving de novo models predicted computationally so that they can be used as templates for structure determination by molecular replacement. We have improved the “ab initio phasing by de novo models” procedure by embedding the molecular replacement during the generation of each model, which has greatly accelerated the computing time by two orders of magnitude. We have also developed an error-estimation guided model rebuilding method that can efficiently improve de novo models with increased success rate for molecular replacement. Recently, we have developed a fragment assembly phasing method that starts from an ensemble of low accuracy de novo models, disassembles them into fragments, places them independently in the crystallographic unit cell by molecular replacement, and then reassembles them into a whole structure that can provide sufficient phase information to enable the complete structure determination by automated model building.
Please refer to the following items for details:
Please refer to the following items for details: