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Table of Contents

May 2020

Nuclear Magnetic Resonance (NMR) spectroscopy is indispensable in elucidating the three dimensional structures of molecules. Measured in parts per million, chemical shifts (CS) yielded by NMR describe how the resonances of atomic nuclei differ from those of known references. Such perturbations of nuclear resonance emerge from high-order structure, and knowledge of the latter is critically important to identifying molecular determinants of diseases and developing treatments. Through the directive-based OpenACC API, Wright et al. have accelerated the well-established CS prediction software PPM_One, enabling its use on bleeding-edge GPU architectures and broadening its application to large biomolecules such as the HIV-1 capsid.

Image Credit: Alex Bryer and Juan R. Perilla

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