Search results for "interaction [electron p]"
showing 10 items of 282 documents
Complex Detection in Protein-Protein Interaction Networks: A Compact Overview for Researchers and Practitioners
2012
The availability of large volumes of protein-protein interaction data has allowed the study of biological networks to unveil the complex structure and organization in the cell. It has been recognized by biologists that proteins interacting with each other often participate in the same biological processes, and that protein modules may be often associated with specific biological functions. Thus the detection of protein complexes is an important research problem in systems biology. In this review, recent graph-based approaches to clustering protein interaction networks are described and classified with respect to common peculiarities. The goal is that of providing a useful guide and referenc…
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
1987
Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of solute surface and volume and to the calculation of the solute-solvent electrostatic interaction energy, as well as of the cavitation energy are shown as examples.
Modular organization in the reductive evolution of protein-protein interaction networks
2006
Analysis of the reduction in genome size of Buchnera aphidicola from its common ancestor E. coli shows that the organization of networks into modules is the property that seems to be directly related with the evolutionary process of genome reduction.
Climate variability and change : hydrological impacts
2006
Fast simulation of muons produced at the SHiP experiment using Generative Adversarial Networks
2019
This paper presents a fast approach to simulating muons produced in interactions of the SPS proton beams with the target of the SHiP experiment. The SHiP experiment will be able to search for new long-lived particles produced in a 400~GeV$/c$ SPS proton beam dump and which travel distances between fifty metres and tens of kilometers. The SHiP detector needs to operate under ultra-low background conditions and requires large simulated samples of muon induced background processes. Through the use of Generative Adversarial Networks it is possible to emulate the simulation of the interaction of 400~GeV$/c$ proton beams with the SHiP target, an otherwise computationally intensive process. For th…
PMMA-titania nanocomposites: Properties and thermal degradation behavior
2012
Titania nanoparticles were prepared using a solegel method and calcination at 200 and 600 � C in order to obtain anatase and rutile phases, respectively. The obtained powders were used to prepare PMMAe titania nanocomposites by a melt compounding method. The effect of the crystalline phase and the amount of titania, in the range 1e5 wt.%, on the morphology, mechanical properties and thermal degradation kinetics of PMMA was investigated by means of X-ray diffractometry (XRD), transmission electron microscopy (TEM), 13 C cross-polarization magic-angle spinning nuclear magnetic resonance spectroscopy ( 13 C{ 1 H}CP-MAS NMR), including the measurement of proton spinelattice relaxation time in t…
Multivariate optimization of the hollow fibre liquid phase microextraction of muscimol in human urine samples.
2016
Abstract A liquid phase microextraction based on hollow fibre followed by liquid chromatographic determination was developed for the extraction and quantitation of the hallucinogenic muscimol from urine samples. Method applicability on polar hallucinogens was also tested on two alkaloids, a psychedelic hallucinogen, tryptamine and a polar amino acid, tryptophan which exists in its charged state in the entire pH range. A multivariate design of experiments was used in which a half fractional factorial approach was applied to screen six factors (donor phase pH, acceptor phase HCl concentration, carrier composition, stirring rate, extraction time and salt content) for their extent of vitality i…
Comparative Study of Different Column Types for the Separation of Polar Basic Hallucinogenic Alkaloids
2016
The number of hallucinogenic compounds that have been separated simultaneously by liquid chromatography is limited. This research aimed to identify a column(s) that can allow for separation of several hallucinogens. The extent of separation of seven polar hallucinogenic tryptamine and phenethylamine derived alkaloids containing a basic N atom that becomes protonated at low pH values were investigated on five reverse-based columns and one hydrophilic interaction liquid chromatography (HILIC) column. An RP-phenyl and a negatively charged fused core HILIC were identified and recommended as effective columns in this regard. This research is the first to introduce a HILIC column in separation of…
Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure.
2007
DFT calculations have been carried out to describe the pathway of a sodium ion along the stacking direction of a tubular structure set up by five cyclopeptidic units, which can be considered a suitable model of a hollow tubular structure of indefinite length. A lattice of points inside the tubular structure is defined and the DFT interaction energy values with a sodium ion are obtained. The data allow predicting a zigzag path of the ion inside the hosting structure. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Accurate molecular geometries of the protonated water dimer
2000
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.