A computationally efficient method for evaluating the gradient of 2D NOESY intensities |
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Authors: | Ping F Yip |
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Institution: | (1) Biosym Technologies, Inc., 9685 Scranton Road, 92121 San Diego, CA, USA |
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Abstract: | Summary A computationally efficient method for calculating the derivative of NOE intensities with respect to any parameter is presented. This method is based on an integral expression representing the gradient. We will derive this expression from first principles using standard perturbation expansion techniques, and show it to be equivalent to an analytical expression Yip, P. and Case, D.A. (1989) J. Magn. Reson., 83, 643] Implementation of this method in a refinement scheme (NOE-MD) is also briefly mentioned. |
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Keywords: | Refinement NOE Gradients |
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