Search results for "Biophysic"
showing 10 items of 3565 documents
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
2021
We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation scheme for restricted open-shell Hartree���Fock (ROHF), restricted Hartree���Fock (RHF), and unrestricted Hartree���Fock (UHF) references. The algorithm can exploit Cholesky decomposition (CD) of the two-electron integrals to allow calculations on larger systems. The most important feature of the QCSCF code lies in its black-box nature ��� probably the most important quality desired by a generic user. As shown for pilot applications, it does not require one to tune the self-consistent field (SCF) parameters (damping, Pulay's DIIS, and other simil…
Gaussian processes retrieval of crop traits in Google Earth Engine based on Sentinel-2 top-of-atmosphere data.
2022
The unprecedented availability of optical satellite data in cloud-based computing platforms, such as Google Earth Engine (GEE), opens new possibilities to develop crop trait retrieval models from the local to the planetary scale. Hybrid retrieval models are of interest to run in these platforms as they combine the advantages of physically-based radiative transfer models (RTM) with the flexibility of machine learning regression algorithms. Previous research with GEE primarily relied on processing bottom-of-atmosphere (BOA) reflectance data, which requires atmospheric correction. In the present study, we implemented hybrid models directly into GEE for processing Sentinel-2 (S2) Level-1C (L1C)…
Development of New Targeted Inulin Complex Nanoaggregates for siRNA Delivery in Antitumor Therapy.
2021
Here, a novel strategy of formulating efficient polymeric carriers based on the already described INU-IMI-DETA for gene material whose structural, functional, and biological properties can be modulated and improved was successfully investigated. In particular, two novel derivatives of INU-IMI-DETA graft copolymer were synthesized by chemical functionalisation with epidermal growth factor (EGF) or polyethylenglycol (PEG), named INU-IMI-DETA-EGF and INU-IMI-DETA-PEG, respectively, in order to improve the performance of already described “inulin complex nanoaggregates” (ICONs). The latter were thus prepared by appropriately mixing the two copolymers, by varying each component from 0 to 100 wt%…
The effect of blue-light-blocking lenses on retinal straylight
2021
Sometimes yellow-tinted lenses are recommended to help improve visual quality. As yellow lenses filter blue light, it is believed that their use could decrease the intensity of scattered light in the eye (retinal straylight). However, the results of some studies have contradicted this assumption (Van Os et al. 2017). Currently various nontinted blue-light-blocking lenses are used to protect the eyes from short-wavelength light. The objective of this study was to determine whether blue-light-blocking lenses affect the levels of retinal straylight in the eye. A straylight meter (C-Quant, Oculus) was used for retinal straylight measurements. The measurements were performed under four different…
Ski jumping takeoff in a wind tunnel with skis.
2011
The effect of skis on the force–time characteristics of the simulated ski jumping takeoff was examined in a wind tunnel. Takeoff forces were recorded with a force plate installed under the tunnel floor. Signals from the front and rear parts of the force plate were collected separately to examine the anteroposterior balance of the jumpers during the takeoff. Two ski jumpers performed simulated takeoffs, first without skis in nonwind conditions and in various wind conditions. Thereafter, the same experiments were repeated with skis. The jumpers were able to perform very natural takeoff actions (similar to the actual takeoff) with skis in wind tunnel. According to the subjective feeling of the…
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two different ways, namely, exter…
SERS detection of cell surface and intracellular components of microorganisms using nano-aggregated Ag substrate
2016
Abstract The intracellular and cell surface composition and structural features of gram-positive and gram-negative bacteria were identified using near-infrared surface-enhanced Raman scattering (SERS). The structural differences of components that reside in the cell envelope are manifested by their SERS spectra, e.g. gram-negative vs. gram-positive. Silver particles were used as a SERS substrate by exploiting the existence of strong local electromagnetic fields (hot spots) within nanoscale aggregates of the particles. The aggregation of silver nanoparticles was induced by magnesium ions. These hot spots reduce the screening length of the double layer. The obtained SERS spectra showed excell…
Observation of the Early Structural Changes Leading to the Formation of Protein Superstructures.
2014
Formation of superstructures in protein aggregation processes has been indicated as a general pathway for several proteins, possibly playing a role in human pathologies. There is a severe lack of knowledge on the origin of such species in terms of both mechanisms of formation and structural features. We use equine lysozyme as a model protein, and by combining spectroscopic techniques and microscopy with X-ray fiber diffraction and ab initio modeling of Small Angle X-ray Scattering data, we isolate the partially unfolded state from which one of these superstructures (i.e., particulate) originates. We reveal the low-resolution structure of the unfolded state and its mechanism of formation, hi…
Properties of transmembrane helix TM1 of the DcuS sensor kinase of Escherichia coli, the stator for TM2 piston signaling
2021
Abstract The sensor kinase DcuS of Escherichia coli perceives extracellular fumarate by a periplasmic PASP sensor domain. Transmembrane (TM) helix TM2, present as TM2-TM2′ homo-dimer, transmits fumarate activation in a piston-slide across the membrane. The second TM helix of DcuS, TM1, is known to lack piston movement. Structural and functional properties of TM1 were analyzed. Oxidative Cys-crosslinking (CL) revealed homo-dimerization of TM1 over the complete membrane, but only the central part showed α-helical +3/+4 spacing of the CL maxima. The GALLEX bacterial two-hybrid system indicates TM1/TM1′ interaction, and the presence of a TM1-TM1′ homo-dimer is suggested. The peripheral TM1 regi…
Caracterización espacial de parámetros biofísicos de la cubierta vegetal para la validación de productos derivados mediante teledetección : aplicació…
2006
El objetivo principal de esta tesis doctoral ha sido el desarrollar una metodología que permita la caracterización espacial a alta resolución de los parámetros biofísicos, LAI, FVC y FAPAR a partir de medidas in-situ, para su uso como verdad-terreno en la validación directa de productos biofísicos. Por otra parte, se ha llevado a cabo la validación indirecta de los productos de baja resolución para toda la Península Ibérica. The main objective of this thesis is to develop a methodology for the validation of coarse resolution satellite products, mainly focused on vegetation products derived using the SEVIRI instrument in the context of the LSA SAF projects.the methodology is based on the cha…