Search results for "Dynamics"
showing 10 items of 9782 documents
MYCOTOXINS | Detection and Analysis by Classical Techniques
2014
This article is a revision of the previous edition article by Imad Ali Ahmed, volume 2, pp. 1526–1532, © 1999, Elsevier Ltd.
The Artificial Society Analytics Platform
2020
Author's accepted manuscript Social simulation routinely involves the construction of artificial societies and agents within such societies. Currently there is insufficient discussion of best practices regarding the construction process. This chapter introduces the artificial society analytics platform (ASAP) as a way to spark discussion of best practices. ASAP is designed to be an extensible architecture capable of functioning as the core of many different types of inquiries into social dynamics. Here we describe ASAP, focusing on design decisions in several key areas, thereby exposing our assumptions and reasoning to critical scrutiny, hoping for discussion that can advance debate over be…
Effect of Stiffness on the Micellization Behavior of Model H4T4 Surfactant Chains
2006
The micellization behavior of a series of model surfactants, all with four head and tail groups (H4T4) but with different degrees of chain stiffness, was studied using grand canonical Monte Carlo simulations on a cubic lattice. The critical micelle concentration, micellar size, and thermodynamics of micellization were examined. In all cases investigated, the critical micelle concentration was found to increase with increasing temperature as observed for nonionic surfactants in apolar or slightly polar solvents. At a fixed reduced temperature and increasing chain stiffness, in agreement with previous observations, it was found that the critical micelle concentration decreased and the average…
Self-assembly of colloidal micelles in microfluidic channels.
2016
The self-assembly of amphiphilic Janus colloids in microfluidic channels is studied using hybrid molecular dynamics simulations with fully resolved hydrodynamic interactions incorporated through the multi-particle collision dynamics algorithm. The simulations are conducted at a density and temperature where the Janus particles spontaneously self-assemble into spherical micelles to minimize the interface between the solvophobic caps and the surrounding solvent. In confined systems, this contact area can also be reduced by aggregation at the channel walls. Indeed, a sizable fraction of free particles and small clusters with three and four members are found at the walls when the microfluidic c…
Calorimetric investigation of water/lecithin/cyclohexane microemulsions
1997
The enthalpies of dilution of water/lecithin/cyclohexane microemulsion-gels at variousR values (R=[water]/[lecithin]) and molar enthalpies of solution of water in lecithin/cyclohexane at a fixed lecithin concentration were determined calorimetrically at 25°C. Through a description of the process of dilution of water/lecithin/cyclohexane microemulsion-gels as one involving mainly the scission of lecithin reversed micelles in to smaller ones, the concentration dependence of the enthalpy was rationalized. Surprisingly, in order to account for the dilution enthalpies, it was not necessary to hypothesize a thermal effect arising from the breakage of the micellar network present in the micremulsi…
2020
Motor control is associated with suppression of oscillatory activity in alpha (8–12 Hz) and beta (12–30 Hz) ranges and elevation of oxygenated hemoglobin levels in motor-cortical areas. Aging leads to changes in oscillatory and hemodynamic brain activity and impairments in motor control. However, the relationship between age-related changes in motor control and brain activity is not yet fully understood. Therefore, this study aimed to investigate age-related and task-complexity-related changes in grip force control and the underlying oscillatory and hemodynamic activity. Sixteen younger [age (mean ± SD) = 25.4 ± 1.9, 20–30 years] and 16 older (age = 56.7 ± 4.7, 50–70 years) healthy men were…
2021
The binding of natural ligands and synthetic drugs to the P2Y12 receptor is of great interest because of its crucial role in platelets activation and the therapy of arterial thrombosis. Up to now, all computational studies of P2Y12 concentrated on the available crystal structures, while the role of intrinsic protein dynamics and the membrane environment in the functioning of P2Y12 was not clear. In this work, we performed all-atom molecular dynamics simulations of the full-length P2Y12 receptor in three different membrane environments and in two possible conformations derived from available crystal structures. The binding of ticagrelor, its two major metabolites, adenosine diphosphate (ADP)…
Exploring kainate receptor pharmacology using molecular dynamics simulations.
2010
Ionotropic glutamate receptors (iGluRs) are enticing targets for pharmaceutical research; however, the search for selective ligands is a laborious experimental process. Here we introduce a purely computational procedure as an approach to evaluate ligand–iGluR pharmacology. The ligands are docked into the closed ligand-binding domain and during the molecular dynamics (MD) simulation the bi-lobed interface either opens (partial agonist/antagonist) or stays closed (agonist) according to the properties of the ligand. The procedure is tested with closely related set of analogs of the marine toxin dysiherbaine bound to GluK1 kainate receptor. The modeling is set against the abundant binding data …
Structural Mechanism of N-Methyl-D-Aspartate Receptor Type 1 Partial Agonism
2012
N-methyl-D-aspartate (NMDA) receptors belong to a family of ionotropic glutamate receptors that contribute to the signal transmission in the central nervous system. NMDA receptors are heterotetramers that usually consist of two GluN1 and GluN2 monomers. The extracellular ligand-binding domain (LBD) of a monomer is comprised of discontinuous segments that form the functional domains D1 and D2. While the binding of a full agonist glycine to LBD of GluN1 is linked to cleft closure and subsequent ion-channel opening, partial agonists are known to activate the receptor only sub-maximally. Although the crystal structures of the LBD of related GluA2 receptor explain the mechanism for the partial a…
The polarization of European agriculture: spatial and dynamic features within a non parametric framework
2009
We present a study of the polarization of European agriculture at NUTS2 regional level. The analysis of selected indicators focuses on spatial and dynamic features of distributions. We make use of the non parametric technique of stochastic kernel which allows to explore the features of a whole distribution and to point out the clustering of statistical units.