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Energy Minimization of Molecular Features Observed on the (110) Face of Lysozyme CrystalsMolecular dynamics and energy minimization have been carried out using the program XPLOR to check the plausibility of a model lysozyme crystal surface. The molecular features of the (110) face of lysozyme were observed using atomic force microscopy (AFM). A model of the crystal surface was constructed using the PDB file 193L, and was used to simulate an AFM image. Molecule translations, van der Waals radii, and assumed AFM tip shape were adjusted to maximize the correlation coefficient between the experimental and simulated images. The highest degree of 0 correlation (0.92) was obtained with the molecules displaced over 6 A from their positions within the bulk of the crystal. The quality of this starting model, the extent of energy minimization, and the correlation coefficient between the final model and the experimental data will be discussed.
Document ID
19990100874
Acquisition Source
Marshall Space Flight Center
Document Type
Conference Paper
Authors
Perozzo, Mary A.
(NASA Marshall Space Flight Center Huntsville, AL)
Konnert, John H.
(NASA Marshall Space Flight Center Huntsville, AL)
Li, Huayu
(NASA Marshall Space Flight Center Huntsville, AL)
Nadarajah, Arunan
(NASA Marshall Space Flight Center Huntsville, AL)
Pusey, Marc
(NASA Marshall Space Flight Center Huntsville, AL)
Date Acquired
August 19, 2013
Publication Date
January 1, 1999
Subject Category
Solid-State Physics
Funding Number(s)
CONTRACT_GRANT: H-28423D
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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