Banding 2of NMR-derived methyl order parameters: Implications for protein dynamics
نویسندگان
چکیده
منابع مشابه
Reconstruction of protein side-chain conformational free energy surfaces from NMR-derived methyl axis order parameters.
An analytical approach is developed for reconstructing site-specific methyl-bearing protein side-chain conformational energy surfaces from NMR methyl axis order parameters (O(axis)(2)). Application of an enhanced sampling algorithm (adaptive biasing force) to molecular dynamics simulation of a protein, calcium-bound calmodulin, reveals a nonlinear correlation between O(axis)(2) and the populati...
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Comparing experimental generalized N-H S(2) order parameters to those calculated from molecular dynamics trajectories is increasingly used to judge force-field quality and completeness of sampling. Herein we demonstrate for the well-investigated system hen egg white lysozyme that different experimental starting structures can lead to significant differences in molecular-dynamics-derived S(2) pa...
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We have selectively deuterated the sidechain of the synthetic polypeptide poly (-y-benzyl-L-glutamate), PBLG. In magnetically oriented nematic solutions of PBLG, the helical polymer rods are aligned parallel to the field. The Brownian motion of the flexible PBLG sidechain is anisotropic, resulting in quadrupole splittings of the 2H NMR resonances. The order parameters of C-D bond directions in ...
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Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...
متن کاملA DFT study of NMR parameters for MgO nanotubes
Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...
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ژورنال
عنوان ژورنال: Proteins: Structure, Function, and Bioinformatics
سال: 2014
ISSN: 0887-3585
DOI: 10.1002/prot.24566