Search results for " Simulation"
showing 10 items of 4034 documents
A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Rec…
2016
Molecular dynamics (MD) simulations can be used, prior to virtual screening, to add flexibility to proteins and study them in a dynamic way. Furthermore, the use of multiple crystal structures of the same protein containing different co-crystallized ligands can help elucidate the role of the ligand on a protein's active conformation, and then explore the most common interactions between small molecules and the receptor. In this work, we evaluated the contribution of the combined use of MD on crystal structures containing the same protein but different ligands to examine the crucial ligand-protein interactions within the complexes. The study was carried out on peroxisome proliferator-activat…
Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.
2003
A topological virtual screening (tvs) test is presented, which is capable of identifying new drug leaders with anticonvulsant activity. Molecular structures of both anticonvulsant-active and non active compounds, extracted from the Merck Index database, were represented using topological indexes. By means of the application of a linear discriminant analysis to both sets of structures, a topological anticonvulsant model (tam) was obtained, which defines a connectivity function. On the basis of this model, 41 new structures with anticonvulsant activity have been identified by a topological virtual screening.
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…
2008
The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…
Three dimensional numerical simulation of wind driven flows in closed channels and basins
2008
In the paper, a fully 3D finite-volume numerical model is developed and employed for the prediction of wind-induced flows in a regular channel and in a square basin with a complex bathymetry. Numerical results are compared with laboratory experiments.Numerical tests are then performed to investigate whether simplifying assumptions about the pressure distribution and the turbulente stresses representation can be employed in the simulation of wind-driven flows. The hydrostatic pressure assumption, resulting in the use of “quasi-3D” models, proved to be reasonably acceptable in order to obtain the vertical profile of the streamwise velocity component away from the boundaries. The quasi-3D mode…
Numerical Analysis of Word Frequencies in Artificial and Natural Language Texts
1997
We perform a numerical study of the statistical properties of natural texts written in English and of two types of artificial texts. As statistical tools we use the conventional Zipf analysis of the distribution of words and the inverse Zipf analysis of the distribution of frequencies of words, the analysis of vocabulary growth, the Shannon entropy and a quantity which is a nonlinear function of frequencies of words, the frequency "entropy". Our numerical results, obtained by investigation of eight complete books and sixteen related artificial texts, suggest that, among these analyses, the analysis of vocabulary growth shows the most striking difference between natural and artificial texts…
Diffuse soil CO2 degassing from Linosa island
2014
<!--[if gte mso 9]><xml> <w:WordDocument> <w:View>Normal</w:View> <w:Zoom>0</w:Zoom> <w:HyphenationZone>14</w:HyphenationZone> <w:PunctuationKerning/> <w:ValidateAgainstSchemas/> <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid> <w:IgnoreMixedContent>false</w:IgnoreMixedContent> <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText> <w:Compatibility> <w:BreakWrappedTables/> <w:SnapToGridInCell/> <w:WrapTextWithPunct/> <w:UseAsianBreakRules/> <w:DontGrowAutofit/> </w:Compatibility> <w:BrowserLevel>MicrosoftInternetExplorer4</w:Browser…
Projected WIMP sensitivity of the XENONnT dark matter experiment
2020
XENONnT is a dark matter direct detection experiment, utilizing 5.9 t of instrumented liquid xenon, located at the INFN Laboratori Nazionali del Gran Sasso. In this work, we predict the experimental background and project the sensitivity of XENONnT to the detection of weakly interacting massive particles (WIMPs). The expected average differential background rate in the energy region of interest, corresponding to (1, 13) keV and (4, 50) keV for electronic and nuclear recoils, amounts to 12.3 ± 0.6 (keV t y)-1 and (2.2± 0.5)× 10−3 (keV t y)-1, respectively, in a 4 t fiducial mass. We compute unified confidence intervals using the profile construction method, in order to ensure proper coverage…
On solving single elevator-like problems using a learning automata-based paradigm
2020
This paper concentrates on a host of problems with characteristics similar to those that are related to moving elevators within a building. These are referred to as Elevator-like problems (ELPs), and their common phenomena will be expanded on in the body of the paper. We shall resolve ELPs using a subfield of AI, namely the field of learning automata (LA). Rather than working with the well-established mathematical formulations of the field, our intention is to use these tools to tackle ELPs, and in particular, those that deal with single “elevators” moving between “floors”. ELPs have not been tackled before using AI. In a simplified domain, the ELP involves the problem of optimizing the sch…
Simulation of a regeneration plant for spent pickling solutions via spray roasting
2015
Nowadays, pyrohydrolysis techniques are widely applied for regeneration of spent pickling liquors providing an excellent environmental and economical strategy to the problem of waste disposal/recovery, also thanks to the high acid recovery efficiencies (>99%) achieved. In fact, in these processes, iron chlorides are converted into iron oxides and hydrogen chloride at high temperature in spray roasting or fluidized bed reactors. Though the state-of-the-art technologies have been successfully applied only to large-scale plants, the development of small-scale units, able to perform a delocalized regeneration of spent solutions where these latter are actually produced, would be strongly needed …
Numerical simulation of wave energy production through experimental tool
2017
Wave energy is highly desirable resource and recent international reports underline its major relevance on global renewable energy in future. In general, the first step is a correct WEC (Wave Energy Converter) sizing and design. The aim of this paper is a presentation of an application of one experimental tool to define the external floating structure of WEC realized by University of Palermo. This new electric device could be another energy possibility for small islands in the Mediterranean Sea as Pantelleria, Lampedusa or Malta.