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Sökning: WFRF:(Giesbertz K. J. H.)

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1.
  • Ulaszewska, Marynka M., et al. (författare)
  • Nutrimetabolomics: An Integrative Action for Metabolomic Analyses in Human Nutritional Studies
  • 2019
  • Ingår i: Molecular Nutrition and Food Research. - : Wiley. - 1613-4125 .- 1613-4133. ; 63:1
  • Forskningsöversikt (refereegranskat)abstract
    • The life sciences are currently being transformed by an unprecedented wave of developments in molecular analysis, which include important advances in instrumental analysis as well as biocomputing. In light of the central role played by metabolism in nutrition, metabolomics is rapidly being established as a key analytical tool in human nutritional studies. Consequently, an increasing number of nutritionists integrate metabolomics into their study designs. Within this dynamic landscape, the potential of nutritional metabolomics (nutrimetabolomics) to be translated into a science, which can impact on health policies, still needs to be realized. A key element to reach this goal is the ability of the research community to join, to collectively make the best use of the potential offered by nutritional metabolomics. This article, therefore, provides a methodological description of nutritional metabolomics that reflects on the state-of-the-art techniques used in the laboratories of the Food Biomarker Alliance (funded by the European Joint Programming Initiative “A Healthy Diet for a Healthy Life” (JPI HDHL)) as well as points of reflections to harmonize this field. It is not intended to be exhaustive but rather to present a pragmatic guidance on metabolomic methodologies, providing readers with useful “tips and tricks” along the analytical workflow.
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2.
  • Giesbertz, K. J. H., et al. (författare)
  • Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
  • 2013
  • Ingår i: Physical Review A (Atomic, Molecular and Optical Physics). - 1050-2947. ; 87:2
  • Tidskriftsartikel (refereegranskat)abstract
    • We put forward an approach for the development of a nonlocal density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc energy and an accurate corresponding xc potential even in difficult near-degeneracy situations such as molecular bond breaking. In particular we demand that: (1) the xc hole properly contains -1 electron, (2) the xc potential has the asymptotic -1/r behavior outside finite systems, and (3) the xc potential has the correct step structure related to the derivative discontinuities of the xc energy functional. None of the currently existing functionals satisfies all these requirements. These demands are achieved by screening the exchange hole in such a way that the pair-correlation function is symmetric and satisfies the sum rule. These two features immediately imply (1) and (2) while the explicit dependence of the exchange hole on the Kohn-Sham orbitals implies (3). Preliminary calculations show an improved physical description of the dissociating hydrogen molecule. Though the total energy is still far from perfect, the binding curve from our nonlocal density functional provides a significant improvement over the local density approximation. DOI: 10.1103/PhysRevA.87.022514
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