Search results for "nimi"
showing 10 items of 596 documents
Approximations and Metric Regularity in Mathematical Programming in Banach Space
1993
This paper establishes verifiable conditions ensuring the important notion of metric regularity for general nondifferentiable programming problems in Banach spaces. These conditions are used to obtain Lagrange-Kuhn-Tucker multipliers for minimization problems with infinitely many inequality and equality constraints.
A derivation of the isothermal quantum hydrodynamic equations using entropy minimization
2005
Isothermal quantum hydrodynamic equations of order O(h 2 ) using the quantum entropy minimization method recently developed by Degond and Ringhofer are derived. The equations have the form of the usual quantum hydrodynamic model including a correction term of order O(h 2 ) which involves the vorticity. If the initial vorticity is of order 0(h), the standard model is obtained up to order O(h 4 ). The derivation is based on a careful expansion of the quantum equilibrium obtained from the entropy minimization in powers of h 2 .
Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization …
1991
Program AMYR, originally written by S. Fraga (University of Alberta, Canada), allows for the calculation of molecular associations using a pair-wise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility of carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy prof…
Solution structure of aD,L-alternating oligonorleucine as a model of double-stranded antiparallel ?-helix
2002
Conformational characteristics of alternating D,L linear peptides are of particular interest because of their capacity to form transmembrane channels with different transport properties, as some natural antibiotics do. Single- and double-stranded beta-helical structures are common for alternating D,L peptides. The stability of the beta-helix depends on several structural factors, such as the backbone peptide length, type and position of side chains, and nature of terminal groups. The NMR and molecular dynamics solution conformation of a synthetic alternating D,L-oligopeptide with 15 norleucines (XVMe) has been used as a model to get insight in to the conformational features of double-strand…
Structural mechanism of signal transduction in a phytochrome histidine kinase
2022
AbstractPhytochrome proteins detect red/far-red light to guide the growth, motion, development and reproduction in plants, fungi, and bacteria. Bacterial phytochromes commonly function as an entrance signal in two-component sensory systems. Despite the availability of three-dimensional structures of phytochromes and other two-component proteins, the conformational changes, which lead to activation of the protein, are not understood. We reveal cryo electron microscopy structures of the complete phytochrome from Deinoccocus radiodurans in its resting and photoactivated states at 3.6 Å and 3.5 Å resolution, respectively. Upon photoactivation, the photosensory core module hardly changes its ter…
Suitability ofMMGBSAfor the selection of correct ligand binding modes from docking results
2018
The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be identified using other methods. Here, we analyzed the reliability of binding energy estimation using the molecular mechanics-generalized Born surface area (MMGBSA) method without and with energy minimization to identify the likely ligand binding modes within docking results. MMGBSA workflow (a) outperformed docking in recognizing the correct binding modes of androgen receptor ligands and (b) improved the correlation coefficient of computational and experimental results of rescor…
Transport optimal sur les structures sous-Riemanniennes admettant des géodésiques minimisantes singulières
2017
This thesis is devoted to the study of the Monge transport problem for the quadratic cost in sub-Riemannian geometry and the essential conditions to obtain existence and uniqueness of solutions. These works consist in extending these results to the case of sub-Riemannian structures admitting singular minimizing geodesics. In a first part, we develop techniques inspired by works by Cavalletti and Huesmann in order to obtain significant results for structures of rank 2 in dimension 4. In a second part, we study analytical tools of the h-semiconcavity of the sub-Riemannian distance and we show how this type of regularity can lead to the well-posedness of the Monge problem in general cases.
Poblamiento y toponomástica de La Vall de Gallinera islámica
1987
ESTE ESTUDIO, CENTRADO EN EL ANALISIS DE LOS TEXTOS MEDIEVALES Y MORISCOS QUE SE POSEEN SOBRE LA VALL DE GALLINERA (PROVINCIA DE ALICANTE), TRATA DE DESTACAR EL IMPORTANTE PAPEL QUE JUGARON LAS REPOBLACIONES DE LA ZONA: PARECE QUE LAS FAMILIAS MUSULMANAS ALLI ASENTADAS A PARTIR DEL SIGLO XIII FUERON LAS QUE DIERON NOMBRE A LOS PEQUEÑOS POBLADOS DEL VALLE. HASTA AHORA EL ORIGEN DE DICHOS TOPONIMOS SE HABIA VENIDO ATRIBUYENDO AL PERIODO ANTERIOR A LA CONQUISTA CRISTIANA (A)
Electron microscopy of gold nanoparticles at atomic resolution
2014
Detailed structure of a gold nanoparticle Adding only a few atoms or changing the capping ligand can dramatically change the structure of individual metal nanoparticles. Azubel et al. used aberration-corrected transmission electron microscopy to derive a three-dimensional reconstruction of water-soluble gold nanoparticles. Small-angle x-ray scattering and other techniques have also corroborated this model. They used this to determine the atomic structure, which compared favorably with density functional theory calculations, without assuming any a priori structural knowledge or the use of model fitting. Science , this issue p. 909
CCDC 835277: Experimental Crystal Structure Determination
2015
Related Article: Rodolphe Kinghat, Gérard Schmitt, Kabula Ciamala, Abderrahim Khatyr, Michael Knorr, Sandrine Jacquot-Rousseau, Yoann Rousselin, Marek M. Kubicki|2016|Comptes Rendus Chimie|19|320|doi:10.1016/j.crci.2015.09.017