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- Koski, Timo, et al.
(författare)
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A fragment library based on gaussian mixtures predicting favorable molecular interactions
- 2001
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Ingår i: Journal of Molecular Biology. - : Elsevier BV. - 0022-2836 .- 1089-8638. ; 313:1, s. 197-214
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Tidskriftsartikel (refereegranskat)abstract
- Here, a protein atom-ligand fragment interaction library is described. The library is based on experimentally solved structures of protein-ligand and protein-protein complexes deposited in the Protein Data Bank (PDB) and it is able to characterize binding sites given a ligand structure suitable for a protein. A set of 30 ligand fragment types were defined to include three or more atoms in order to unambiguously define a frame of referencefor interactions of ligand atoms with their receptor proteins. Interactions between ligand fragments and 24 classes of protein target atoms plus a water oxygen atom were collected and segregated according to type. The spatial distributions of individual fragment - target atom pairs were visually inspected in order to obtain rough-grained constraints on the interaction volumes. Data fulfilling these constraints were given as input to an iterative expectation-maximization algorithm that produces as output maximum likelihood estimates of the parameters of the finite Gaussian mixture models. Concepts of statistical pattern recognition and the resulting mixture model densities are used (i) to predict the detailed interactions between Chlorella virus DNA ligase and the adenine ring of its ligand and (ii) to evaluate the "error" in prediction for both the training and validation sets of protein-ligand interaction found in the PDB. These analyses demonstrate that this approach can successfully narrow down the possibilities for both the interacting protein atom type and its location relative to a ligand fragment.
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- Rantanen, I., et al.
(författare)
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Betaine reduces the irritating effect of sodium lauryl sulfate on human oral mucosa in vivo
- 2002
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Ingår i: Acta Odontologica Scandinavica. - : Informa UK Limited. - 0001-6357 .- 1502-3850. ; 60:5, s. 306-310
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Tidskriftsartikel (refereegranskat)abstract
- Our aim was to evaluate whether betaine has a protective effect during exposure of the human oral mucosa in vivo to sodium lauryl sulfate (SLS) or cocoamidopropylbetaine (CAPB) as measured with a multifrequency electrical impedance spectrometer (EI). Both detergents were used at the concentration of 2.0% w/v with and without 4.0% w/v betaine in distilled water in 20 volunteers, and 0.5% and 1.0% w/v SLS combined with 4.0% w/v betaine in 5 volunteers. EI measurements were taken before application of the test solutions, after their removal, and every 15 min up to 45 min. Both 0.5% and 1% SLS solutions showed a significant reduction in 3 of the 4 indices, indicating mucosal irritation after the 15-min exposure (P < 0.05), whereas 2% SLS did so in all 4 indices (P < 0.001). Betaine had no effect on the detergent-induced decline with either the 2% or the 0.5% SLS solutions. However, when combined with the 1% SLS solution, betaine significantly (P < 0.05) reduced mucosal irritation by abolishing decreases in indices MIX (magnitude index) and IMIX (imaginary part index) and lowering it for PIX (phase index). The 2% CAPB solution showed a significant (P < 0.05) reduction in all 4 indices after the 15-min exposure, but the effect was significantly weaker than that of 2% SLS (P < 0.05). Betaine did not reduce the irritating effect of 2% CAPB. These findings can be used in the development of less irritating products for oral health care.
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- Thunberg, S., et al.
(författare)
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Dose reduction in mammography with photon counting imaging
- 2004
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Ingår i: Proceedings of SPIE - The International Society for Optical Engineering. - : SPIE. ; , s. 457-465
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Konferensbidrag (refereegranskat)abstract
- The purpose of this study was to investigate if the glandular dose to the breast in mammography can significantly be reduced without compromising image quality, when using photon counting technology, in a multi-slit scanning photon counting detector, compared to a conventional film mammography system and commercial available digital mammography systems with TFT-array detectors. A CDMAM phantom study, with two different thicknesses of additional PMMA absorber, 4 cm and 7 cm respectively, has shown that multi-slit scanning photon counting detector technology can reduce the dose, without reducing the image quality. This comparison was made to two commercial available digital mammography systems Senographe 2000D (from GEMS) and Selenia (from Lorad). The results show that dose can be reduced with 63% to 77%, depending on object thickness, when using XCT for mammography. This dose reduction has also been verified clinically through a small pilot study with patients and specimen, where the comparison was made between XCT and film.
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