Search results for "SIMULATION"
showing 10 items of 5095 documents
Consistent device simulation model describing perovskite solar cells in steady-state, transient, and frequency domain
2019
This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials & Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acsami.9b04991
Modèle de simulation à double-agent du processus de développement résidentiel : une approche institutionnelle pour expliquer la forme spatiale des dé…
2013
This thesis presents PARDISIM, a simulation model that takes an institutionaleconomic approach in the simulation of the residential development process.Rather then modelling the residential development as the result of locationchoices at household level, PARDISIM focusses on the objectives and interac-tions of development actors. The idea behind this approach is that developmentactors, including public planning authorities, play an important role in the pro-cess of residential development. The model is top-down whereas the most recentefforts by other scholars focus instead on a bottom-up approach. Initial testingshows that PARDISIM is capable of producing realistic spatial patterns.
CGCG 480-022: A Distant Lonesome Merger?
2006
[EN]We present a complete analysis, which includes morphology, kinematics, stellar populations, and N-body simulations, of CGCG 480-022, the most distant (cz = 14,317 km s-1) isolated galaxy studied so far in such detail. The results all support the hypothesis that this galaxy has suffered a major merger event with a companion of ~0.1 times its mass. Morphology reveals the presence of a circumnuclear ring and possibly further ring debris. The radial velocity curve looks symmetrical, while the velocity dispersion increases with radius, reaching values that do not correspond to a virialized system. Moreover, this galaxy deviates significantly from the fundamental plane and the Faber-Jackson r…
Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.
2014
The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine different inhibitors of HIV-1 RT, one of the three key proteins responsible for the virus replication, have been selected to develop and test a computational protocol that allows getting a deep insight into the inhibitors’ binding mechanism. The interaction between the inhibitors and the protein have been quantified by computing binding free energies through FEP calculations, while a more detailed characterization of the kind of inhibitor–protein interactions is based on …
Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-p…
2014
We report the discovery of 1-benzyl-2-(3- fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole- 5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structure−activity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface. Refereed/…
Synthesis and Characterization of New Bivalent Agents as Melatonin- and Histamine H3-Ligands
2014
Melatonin is an endogenous molecule involved in many pathophysiological processes. In addition to the control of circadian rhythms, its antioxidant and neuroprotective properties have been widely described. Thus far, different bivalent compounds composed by a melatonin molecule linked to another neuroprotective agent were synthesized and tested for their ability to block neurodegenerative processes in vitro and in vivo. To identify a novel class of potential neuroprotective compounds, we prepared a series of bivalent ligands, in which a prototypic melatonergic ligand is connected to an imidazole-based H3 receptor antagonist through a flexible linker. Four imidazolyl-alkyloxy-anilinoethylami…
Synthesis, benzodiazepine receptor binding and molecular modelling of isochromeno[4,3-c]pyrazol-5(1H)-one derivatives
2012
Abstract A series of isochromeno[4,3-c]pyrazole-5(1H)-one derivatives 7b–h were prepared and tested at 10 μM for their ability to displace specific [3H]flunitrazepam from bovine brain membranes. The substitution pattern of the above derivatives was shown to influence the receptor affinity. The most active compound of the series was 7e, showing a 54% inhibition of [3H]flunitrazepam binding. Compounds 7a–d,i were compared with the known isomers chromeno[4,3-c]pyrazole-4(1H)-ones 14a–d,i, showing that the isochromene/chromene isomerism influences the activity.
Peptide Metal–Organic Frameworks for Enantioselective Separation of Chiral Drugs
2017
We report the ability of a chiral Cu(II) 3D MOF based on the tripeptide Gly-L-His-Gly (GHG) for the enantioselective separation of metamphetamine and ephedrine. Monte Carlo simulations suggest that chiral recognition is linked to preferential binding of one of the enantiomers as result of either stronger or additional H-bonds with the framework that lead to energetically more stable diastereomeric adducts. Solid phase extraction (SPE) of a racemic mixture by using Cu(GHG) as extractive phase permits isolating more than 50% of the (+)-ephedrine enantiomer as target compound in only four minutes. To the best of our knowledge, this represents the first example of a MOF capable of separating ch…
Electrostatic Contribution to the Surface Pressure of Charged Monolayers Containing Polyphosphoinositides
2008
Structural and functional studies of lateral heterogeneity in biological membranes have underlined the importance of membrane organization in biological function. Most inquiries have focused on steric determinants of membrane organization, such as headgroup size and acyl-chain saturation. This manuscript reports a combination of theory and experiment that shows significant electrostatic contributions to surface pressures in monolayers of phospholipids where the charge spacing is smaller than the Bjerrum length. For molecules with steric cross sections typical of phospholipids in the cell membrane (approximately 50 A(2)), only polyphosphoinositides achieve this threshold. The most abundant s…
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
2011
Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube ri…