What is the role of the PufX single transmembrane alpha-helix in the photosyntetic core complex of Rhodobacter species? In this collaboration, using experiemental (us) and theoretical methods (Schulten group), we show that the extent of PufX self-association correlates with the propensity of dimerization of the entire core complex as observed in different species.

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Short review on the design of integral membrane proteins. Despite the fact that membrane protein design is still an emerging area, terrific progress has been made in the creation of active designs. From the technical stand point it appears that optimization of hydrogen bonding and van der Waals packing can lead to the production of membrane protein structures with remarkable stability and specificity.

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How do we determine the sampling need of a side chain optimization problem? Side chain optimization allows to identify a combination of side chain conformations that is energetically favorable among an astronomical number of possibilities. However, the various positions in a protein have different sampling requirements, and if we can recognize these requirements we can improve the speed and the accuracy of the calculation. In this conference paper we show that a Machine Learning approach can be used for this purpose.

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