92 research outputs found
Wang-Landau sampling in three-dimensional polymers
Monte Carlo simulations using Wang-Landau sampling are performed to study
three-dimensional chains of homopolymers on a lattice. We confirm the accuracy
of the method by calculating the thermodynamic properties of this system. Our
results are in good agreement with those obtained using Metropolis importance
sampling. This algorithm enables one to accurately simulate the usually hardly
accessible low-temperature regions since it determines the density of states in
a single simulation.Comment: 5 pages, 9 figures arch-ive/Brazilian Journal of Physic
Complete high-precision entropic sampling
Monte Carlo simulations using entropic sampling to estimate the number of
configurations of a given energy are a valuable alternative to traditional
methods. We introduce {\it tomographic} entropic sampling, a scheme which uses
multiple studies, starting from different regions of configuration space, to
yield precise estimates of the number of configurations over the {\it full
range} of energies, {\it without} dividing the latter into subsets or windows.
Applied to the Ising model on the square lattice, the method yields the
critical temperature to an accuracy of about 0.01%, and critical exponents to
1% or better. Predictions for systems sizes L=10 - 160, for the temperature of
the specific heat maximum, and of the specific heat at the critical
temperature, are in very close agreement with exact results. For the Ising
model on the simple cubic lattice the critical temperature is given to within
0.003% of the best available estimate; the exponent ratios and
are given to within about 0.4% and 1%, respectively, of the
literature values. In both two and three dimensions, results for the {\it
antiferromagnetic} critical point are fully consistent with those of the
ferromagnetic transition. Application to the lattice gas with nearest-neighbor
exclusion on the square lattice again yields the critical chemical potential
and exponent ratios and to good precision.Comment: For a version with figures go to
http://www.fisica.ufmg.br/~dickman/transfers/preprints/entsamp2.pd
Wang-Landau sampling: Improving accuracy
In this work we investigate the behavior of the microcanonical and canonical
averages of the two-dimensional Ising model during the Wang-Landau simulation.
The simulations were carried out using conventional Wang-Landau sampling and
the scheme. Our findings reveal that the microcanonical average should
not be accumulated during the initial modification factors \textit{f} and
outline a criterion to define this limit. We show that updating the density of
states only after every spin-flip trials leads to a much better
precision. We present a mechanism to determine for the given model up to what
final modification factor the simulations should be carried out. Altogether
these small adjustments lead to an improved procedure for simulations with much
more reliable results. We compare our results with simulations. We also
present an application of the procedure to a self-avoiding homopolymer
Siderophores as anchors in artificial metalloenzymes
Fundacao de Amparo a Pesquisa do Estado de Sao PauloConselho Nacional de Desenvolvimento Cientifico e TecnologicoCAPESInst Chem UNESP, Araraquara, SP, Brazil|Univ Fed Sao Paulo, EPM, Dept Pharmacol, Sao Paulo, SP, BrazilInst Chem USP, Sao Carlos, SP, BrazilUniv Fed Sao Paulo, EPM, Dept Pharmacol, Sao Paulo, SP, BrazilFAPESP: 2016/177115CNPqCAPESWeb of Scienc
Evidence That Lipopolisaccharide May Contribute to the Cytokine Storm and Cellular Activation in Patients with Visceral Leishmaniasis
Visceral leishmaniasis (VL) affects organs rich in lymphocytes, being characterized by intense Leishmania-induced T-cell depletion and reduction in other hematopoietic cells. In other infectious and non-infectious diseases in which the immune system is affected, such as HIV-AIDS and inflammatory bowel disease, damage to gut-associated lymphocyte tissues occurs, enabling luminal bacteria to enter into the circulation. Lipopolisaccharide (LPS) is a bacterial product that stimulates macrophages, leading to the production of pro-inflammatory cytokines and other soluble factors such as MIF, which in turn activate lymphocytes. Continuous and exaggerated stimulation causes exhaustion of the T-cell compartment, contributing to immunosuppression
S100B Protein, Brain-Derived Neurotrophic Factor, and Glial Cell Line-Derived Neurotrophic Factor in Human Milk
Human milk contains a wide variety of nutrients that contribute to the fulfillment of its functions, which include the regulation of newborn development. However, few studies have investigated the concentrations of S100B protein, brain-derived neurotrophic factor (BDNF), and glial cell line-derived neurotrophic factor (GDNF) in human milk. The associations of the concentrations of S100B protein, BDNF, and GDNF with maternal factors are not well explored.To investigate the concentrations of S100B protein, BDNF, and GDNF in human milk and characterize the maternal factors associated with their levels in human milk, human milk samples were collected at days 3, 10, 30, and 90 after parturition. Levels of S100B protein, BDNF, and GDNF, and their mRNAs in the samples were detected. Then, these concentrations were compared with lactation and other maternal factors. S100B protein levels in human milk samples collected at 3, 10, 30, and 90 d after parturition were 1249.79±398.10, 1345.05±539.16, 1481.83±573.30, and 1414.39±621.31 ng/L, respectively. On the other hand, the BDNF concentrations in human milk samples were 10.99±4.55, 13.01±5.88, 13.35±6.43, and 2.83±5.47 µg/L, while those of GDNF were 10.90±1.65, 11.38±1., 11.29±3.10, and 11.40±2.21 g/L for the same time periods. Maternal post-pregnancy body mass index was positively associated with S100B levels in human milk (r = 0.335, P = 0.030<0.05). In addition, there was a significant correlation between the levels of S100B protein and BDNF (z = 2.09, P = 0.037<0.05). Delivery modes were negatively associated with the concentration of GDNF in human milk.S100B protein, BDNF, and GDNF are present in all samples of human milk, and they may be responsible for the long term effects of breast feeding
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