1984
DOI: 10.1016/0022-2364(84)90257-9
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A theoretical study of distance determinations from NMR. Two-dimensional nuclear overhauser effect spectra

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Cited by 344 publications
(384 citation statements)
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“…In an earlier paper, we presented some of the theoretical basis and limitations for determining the full relaxation matrix of which a 2D NOE spectrum is the experimental map [16]. In this paper, we present our experimental studies on the molecule [d(5'GGAATTCC3')l2 (hereafter referred to as the octamer) and discuss the data in light of the theoretical considerations presented in [16].…”
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confidence: 99%
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“…In an earlier paper, we presented some of the theoretical basis and limitations for determining the full relaxation matrix of which a 2D NOE spectrum is the experimental map [16]. In this paper, we present our experimental studies on the molecule [d(5'GGAATTCC3')l2 (hereafter referred to as the octamer) and discuss the data in light of the theoretical considerations presented in [16].…”
mentioning
confidence: 99%
“…The experimental data were analyzed by comparison with theoretical spectra calculated using the complete 70 x 70 relaxation matrix including all proton dipole-dipole interactions and spin diffusion [Keepers, J. W. &James, T. L. (1984) J . M a p .…”
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confidence: 99%
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“…These quantities can be obtained in a first approximation directly from the NOE cross peaks observed in i-dimensional 1979) or 2-dimensional NOE experiments (Jeener et al 1979;Anil Kumar et al 1980;Macura & Ernst, 1980) if one measures with short mixing times (Anil Kumar et al 1981). Recently a more rigorous approach including multispin effects has been proposed to derive cr^ from the 2-D NOE maps (Keepers & James, 1984;Olejniczak et al 1986). We shall show that very accurate NOE data are not required in the first cycle of the tertiary structure determination of proteins by the direct method, because these data are only used to estimate the upper limit of distances; therefore we are not concerned about the best experimental techniques for measuring Cy experimentally and the accuracy of the measurement, but we have to discuss the different models of their geometric interpretation.…”
Section: Distance Constraintsmentioning
confidence: 99%
“…Initial applications of restrained molecular dynamics were based on distance constraints derived from the isolated spin pair approximation (Nilsson et al, 1986). Several groups (Keepers and James, 1984;Boelens et al, 1988;Borgias and James, 1988;Post et al, 1990;van der Ven et al, 1991) have pioneered the use of complete relaxation matrix techniques to overcome the limitations of the isolated spin pair approximation by accounting for spin diffusion contributions to distance estimates. Reid and coworkers (Banks et al, 1989;Kim et al, 1992;Cheng et al, 1992) have shown that distance geometry techniques can generate partially refined structures and, by utilising back calculation of the NOESY spectra, they have demonstrated that distance geometry can be effective as a refinement aid.…”
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confidence: 99%