Paper Citing NAMD - Abstract
Ghosh, Pijush; Katti, Dinesh R.; Katti, Kalpana S.
Impact of beta-sheet conformations on the mechanical response of protein in biocomposites
MATERIALS AND MANUFACTURING PROCESSES, 21:676-682, SEP-OCT 2006
Proteins in biological nanocomposites play an important role in their mechanical response. Proteins in nacre, the inner layer of seashells, have been shown to have exceptional mechanical properties. One of the important nacre proteins, Lustrin-A, has abundance of polypeptides in zig-zag conformation called beta-sheets. beta-sheets of protein when present close to each other in multiple numbers could take the shape of a planar beta-sheath like structure or a beta-barrel to form a domain. In natural proteins both these types of structures are commonly found. However, the conformation of beta-sheets in Lustrin-A is not known at this time. Effort has been made through this work to study the mechanical response of these beta-planar sheath and beta-barrel structures when subjected to external loads. Comparative study of the stress-deformation characteristics of these two types of structures has been made. Both these structures with almost similar number of amino acids have been extracted from one single spinach protein: Ferredoxin Reductase (1FNR). Steered molecular dynamics has been used to conduct these studies. The article deals with the separation of the two domains from the main protein, simulation details, and results comparing the responses.
