Purpose: We propose a new generalized diffusion tensor imaging (GDTI) experimental design and analysis framework for efficiently measuring orientationally averaged diffusion-weighted images (DWIs), which remove bulk signal modulations attributed to diffusion anisotropy and quantify isotropic higher-order diffusion tensors (HOT). We illustrate how this framework accelerates the clinical measurement of rotation-invariant tissue microstructural parameters derived from HOT, such as the HOT-Trace and the mean t-kurtosis.
Theory And Methods: For a large range of b-values, we compare orientationally averaged DWIs measured with high angular resolution diffusion imaging to those obtained with the proposed isotropic GDTI (IGDTI) experimental design. We compare rotation-invariant microstructural parameters measured with IGDTI to those derived from HOTs measured explicitly with GDTI.
Results: In both fixed-brain microimaging and in vivo clinical experiments, IGDTI accurately quantifies mean apparent diffusion coefficient (mADC)-weighted DWIs over a wide range of b-values and allows efficient computation of HOT-derived scalar tissue parameters from a small number of DWIs.
Conclusions: IGDTI provides direct and accurate estimates of orientationally averaged tissue water mobilities over a wide range of b-values. This efficient method may enable new, sensitive, and quantitative assessments for clinical applications in which changes in mADC can be observe,d such as detecting and characterizing stroke, cancers, and neurodegenerative diseases. Magn Reson Med 79:180-194, 2018. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.
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http://dx.doi.org/10.1002/mrm.26656 | DOI Listing |
Commun Phys
December 2024
Institut für Theoretische Physik, TU Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.
Despite the intrinsic charge heterogeneity of proteins plays a crucial role in the liquid-liquid phase separation (LLPS) of a broad variety of protein systems, our understanding of the effects of their electrostatic anisotropy is still in its early stages. We approach this issue by means of a coarse-grained model based on a robust mean-field description that extends the DLVO theory to non-uniformly charged particles. We numerically investigate the effect of surface charge patchiness and net particle charge on varying these features independently and with the use of a few parameters only.
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April 2024
Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109-1055, United States.
We previously discovered that electron attachment to gaseous peptide anions can occur within a relatively narrow electron energy range. The resulting charge-increased radical ions undergo dissociation analogous to conventional cation electron capture/transfer dissociation (ECD/ETD), thus enabling a novel tandem mass spectrometry (MS/MS) technique that we termed negative ion electron capture dissociation (niECD). We proposed that gaseous zwitterionic structures are required for niECD with electron capture either occurring at or being directed by a positively charged site.
View Article and Find Full Text PDFPhys Chem Chem Phys
February 2024
School of Materials Science and Physics, Nanhu Campus, China University of Mining and Technology, No. 1 University Road, Xuzhou 221116, Jiangsu Province, China.
Owing to strong quantum confinement effects and no periodic constraints, the geometric and electronic structures of silicon clusters differ from those of crystalline silicon. Although previous studies have elucidated the optical properties of silicon clusters, some issues remain unresolved. To address these, this study examined the size-dependent linear and nonlinear optical responses of silicon clusters through first-principles calculations.
View Article and Find Full Text PDFJ Chem Theory Comput
February 2024
Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here, we formulate an approach to the Kern-Frenkel model via the classical density functional theory to describe the positionally and orientationally resolved equilibrium density distributions in flat wall geometries. The density functional is split into a reference part for the orientationally averaged density and an orientational part in mean-field approximation.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2024
The National Research Facility for Electron Paramagnetic Resonance, Department of Chemistry and Photon Science Institute, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
We recently reported a new technique, light-induced triplet-triplet electron resonance (LITTER) spectroscopy, which allows quantification of the dipolar interaction between the photogenerated triplet states of two chromophores. Here we carry out a systematic LITTER study, considering orientation selection by the detection pulses, of a series of bis-porphyrin model peptides with different porphyrin-porphyrin distances and relative orientations. Orientation-dependent analysis of the dipolar datasets yields conformational information of the molecules in frozen solution which is in good agreement with density functional theory predictions.
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