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A computational approach has been developed to assess the power of paramagnetism-based backbone constraints with respect to the determination of the tertiary structure, once the secondary structure elements are known. This is part of the general assessment of paramagnetism-based constraints which are known to be relevant when used in conjunction with all(More)
The relative importance of paramagnetism-based constraints (i.e. pseudocontact shifts, residual dipolar couplings and nuclear relaxation enhancements) with respect to classical constraints in solution structure determinations of paramagnetic metalloproteins has been addressed. The protein selected for the study is a calcium binding protein, calbindin D9k,(More)
Many multidomain proteins and ribonucleic acids consist of domains that autonomously fold and that are linked together by flexible junctions. This architectural design allows domains to sample a wide range of positions with respect to one another, yet do so in a way that retains structural specificity, since the number of sampled conformations remains(More)
Bioactive supramolecular nanostructures are of great importance in regenerative medicine and the development of novel targeted therapies. In order to use supramolecular chemistry to design such nanostructures, it is extremely important to track their fate in vivo through the use of molecular imaging strategies. Peptide amphiphiles (PAs) are known to(More)
Intrinsically disordered proteins (IDPs) are involved in a wide variety of physiological and pathological processes and are best described by ensembles of rapidly interconverting conformers. Using fast field cycling relaxation measurements we here show that the IDP α-synuclein as well as a variety of other IDPs undergoes slow reorientations at time scales(More)
Neural gas (NG) is a robust vector quantization algorithm for which a descriptive mathematical model is known. According to this model, the output configuration produced by the NG algorithm samples the input data distribution with a density that follows a power law with a magnification factor that depends on data dimensionality only. The effects of shape in(More)
Page 7328. In Figure 2B, the leftmost panel is a cryogenic TEM image of PA2 rather than PA1. We include here a corrected panel for PA1. No conclusions or analysis in the work are affected by this correction. Figure 2B. Image of PA1 nanofibers after thermal annealing. Scale bar is 200 nm. This is an open access article published under an ACS AuthorChoice(More)
Here we show how fast dynamics between radicals and solvent molecules in liquid solutions can be detected by comparison of coupling factors determined by nuclear magnetic relaxation dispersion (NMRD) measurements and dynamic nuclear polarization (DNP) enhancement measurements at high magnetic field (9.2 T). This is important for a theoretical understanding(More)
The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and(More)
In their recent article (2010), Levy and Liu introduced a generalization of Centroidal Voronoi Tessellation (CVT)-namely the L p-CVT-that allows the computation of an anisotropic CVT over a sound mathematical framework. In this article a new objective function is defined, and both this function and its gradient are derived in closed-form for surfaces and(More)