Search results for "Simulation."
showing 10 items of 4779 documents
Synthesis, computational docking and biological evaluation of celastrol derivatives as dual inhibitors of SERCA and P-glycoprotein in cancer therapy.
2021
Abstract A series of eleven celastrol derivatives was designed, synthesized, and evaluated for their in vitro cytotoxic activities against six human cancer cell lines (A549, HepG2, HepAD38, PC3, DLD-1 Bax-Bak WT and DKO) and three human normal cells (LO2, BEAS-2B, CCD19Lu). To our knowledge, six derivatives were the first example of dipeptide celastrol derivatives. Among them, compound 3 was the most promising derivative, as it exhibited a remarkable anti-proliferative activity and improved selectivity in liver cancer HepAD38 versus human normal hepatocytes, LO2. Compound 6 showed higher selectivity in liver cancer cells against human normal lung fibroblasts, CCD19Lu cell line. The Ca2+ mob…
Additional Evidence for a Pulsar Wind Nebula in the Heart of SN 1987A from Multiepoch X-Ray Data and MHD Modeling
2022
Since the day of its explosion, supernova (SN) 1987A has been closely monitored to study its evolution and to detect its central compact relic. In fact, the formation of a neutron star is strongly supported by the detection of neutrinos from the SN. However, besides the detection in the Atacama Large Millimeter/submillimeter Array (ALMA) data of a feature that is compatible with the emission arising from a proto-pulsar wind nebula (PWN), the only hint for the existence of such elusive compact object is provided by the detection of hard emission in NuSTAR data up to ~ 20 keV. We report on the simultaneous analysis of multi-epoch observations of SN 1987A performed with Chandra, XMM-Newton and…
Outside-host phage therapy as a biological control against environmental infectious diseases
2018
Background Environmentally growing pathogens present an increasing threat for human health, wildlife and food production. Treating the hosts with antibiotics or parasitic bacteriophages fail to eliminate diseases that grow also in the outside-host environment. However, bacteriophages could be utilized to suppress the pathogen population sizes in the outside-host environment in order to prevent disease outbreaks. Here, we introduce a novel epidemiological model to assess how the phage infections of the bacterial pathogens affect epidemiological dynamics of the environmentally growing pathogens. We assess whether the phage therapy in the outside-host environment could be utilized as a biologi…
SITA/G - Description and simulation tools for public utility systems on IBM PC
1991
Abstract Simulation is a powerful and universal systems research tool for the analysis of discrete event model's functional quality. The simulation is used very widely in different areas of our everyday life. Simulation system SITA/G is produced in the Latvia University Research Institute of Mathematics and Computer Science. SITA/G softwares is proposed for using on IBM PC. SITA/G offers the facilities to describe, build and edit graphic programs by means of specification language SITA. Also the proposed system allows: 1) the visual demonstration of the simulation process of the graphic simulation programs; 2) obtaining of the probability characteristics of the systems under research. SITA/…
An ontology-based metamodel for multiagent-based simulations
2014
Multiagent-based simulations enable us to validate dierent use-case scenarios in a lot of application domains. The idea is to develop a realistic virtual environment to test particular domain-specic procedures. This paper presents our general framework for interactive multiagent-based simulations in virtual environments. The major contribution of this paper is the integration of the notion of ontology as a core element to the design process of a behavioral simulation. The proposed metamodel describes the concepts of a multiagent simulation using situated agents moving in a semantically enriched 3D environment. The agents perceive the geometric and semantic data in the surrounding environmen…
AX-PET: A novel PET detector concept with full 3D reconstruction
2009
We describe the concept and first experimental tests of a novel 3D axial Positron Emission Tomography (PET) geometry. It allows for a new way of measuring the interaction point in the detector with very high precision. It is based on a matrix of long Lutetium-Yttrium OxyorthoSilicate (LYSO) crystals oriented in the axial direction, each coupled to one Geiger Mode Avalanche Photodiode (G-APD) array. To derive the axial coordinate, Wave Length Shifter (WLS) strips are mounted orthogonally and interleaved between the crystals. The light from the WLS strips is read by custom-made G-APDs. The weighted mean of the signals in the WLS strips has proven to give very precise axial resolution. The ach…
Estimating radiant fields in flat heterogeneous photoreactors by the six-flux model
2006
Heterogeneous photoreactor modeling is a task complicated by the integro-differential nature of the Radiation Transfer Equation (RTE) when scattering phenomena are important. In the present work, a novel “Six Flux Model” (SFM) is proposed, which may be regarded as a step forward with respect to the previously proposed “Two Flux Model” (TFM). In order to validate the newly proposed model, Monte Carlo simulations of an indefinite plane-slab photoreactor have been performed. As no simplifying assumptions are involved in this case, the information obtained may be regarded as “pseudo-experimental,” and therefore compared with the predictions of both TFM and SFM models. Results show that the nove…
Selective Inhibition of STAT3 with Respect to STAT1: Insights from Molecular Dynamics and Ensemble Docking Simulations
2016
STAT3 protein, which is known to be involved in cancer development, is a promising target for anticancer therapy. Successful inhibitors of STAT3 should not affect an activity of closely related protein STAT1, which makes their development challenging. The mechanisms of selectivity of several existing STAT3 inhibitors are not clear. In this work, we studied molecular mechanisms of selectivity of 13 experimentally tested STAT3 inhibitors by means of extensive molecular dynamics and ensemble docking simulations. It is shown that all studied inhibitors bind to the large part of the protein surface in an unspecific statistical manner. The binding to the dimerization interface of the SH2 domain, …
Electron quantization in arbitrarily shaped Au islands on MgO thin films
2013
Low-temperature scanning tunneling microscopy has been employed to analyze the formation of quantum well states (QWS) in two-dimensional gold islands, containing between 50 and 200 atoms, on MgO thin films. The energy position and symmetry of the eigenstates are revealed from conductance spectroscopy and imaging. The majority of the QWS originates from overlapping Au 6p orbitals in the individual atoms and is unoccupied. Their characteristic is already reproduced with simple particle-in-a-box models that account for the symmetry of the islands (rectangular, triangular, or linear). However, better agreement is achieved when considering the true atomic structure of the aggregates via a densit…
The C-terminal region of the Hot1 transcription factor binds GGGACAAA-related sequences in the promoter of its target genes
2015
Response to hyperosmotic stress in the yeast Saccharomyces cerevisiae involves the participation of the general stress response mediated by Msn2/4 transcription factors and the HOG pathway. One of the transcription factors activated through this pathway is Hot1, which contributes to the control of the expression of several genes involved in glycerol synthesis and flux, or in other functions related to adaptation to adverse conditions. This work provides new data about the interaction mechanism of this transcription factor with DNA. By means of one-hybrid and electrophoretic mobility assays, we demonstrate that the C-terminal region, which corresponds to amino acids 610-719, is the DNA-bindi…