Friday, January 28, 2005, 1:30 pm — John Dunn Seminar Room, Bldg. 463
While explicit water and membranes provide the most realistic environment for membrane proteins, it is not straightforward to use such an approach to study insertion, folding, and assembly of membrane proteins/peptides mainly due to the prohibitive computational cost. To circumvent this problem, the generalized Born (GB) electrostatics theory has been recently extended to take into account the average influence of both water and biological membranes implicitly. Combined with advanced computational sampling methods such as replica-exchange (REX) molecular dynamics (MD), the efficacy of the implicit membrane GB model will be demostrated and discussed in terms of the folding and assembly of simple transmembrane (TM) helices, de novo folding of a complex fd coat protein and calculations of its solid-state NMR properties, and exploring interfacial folding and membrane insertion of WALP and TMX series peptides.
2125 | INT/EXT | Events Calendar
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