Search results for "Simulation"

Temporal Evolution of Scour downstream bed sills

2007

A simulation function approach for best proximity point and variational inequality problems

2017

We study sufficient conditions for existence of solutions to the global optimization problem min(x is an element of A) d(x, fx), where A, B are nonempty subsets of a metric space (X, d) and f : A -> B belongs to the class of proximal simulative contraction mappings. Our results unify, improve and generalize various comparable results in the existing literature on this topic. As an application of the obtained theorems, we give some solvability theorems of a variational inequality problem.

Characterization of a neutron–beta counting system with beta-delayed neutron emitters

2016

A new detection system for the measurement of beta-delayed neutron emission probabilities has been characterized using fission products with well known β-delayed neutron emission properties. The setup consists of BELEN-20, a 4π neutron counter with twenty 3He proportional tubes arranged inside a large polyethylene neutron moderator, a thin Si detector for β counting and a selftriggering digital data acquisition system. The use of delayed-neutron precursors with different neutron emission windows allowed the study of the effect of energy dependency on neutron, β and β-neutron rates. The observed effect is well reproduced by Monte Carlo simulations. The impact of this dependency on the accura…

Wireless Charging Systems for Electric Vehicle Batteries

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

2013

Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation of glyceraldehyde 3-phosphate (G3P) in the presence of inorganic phosphate (Pi) and nicotinamide adenosine dinucleotide (NAD+). The catalytic mechanism used by GAPDH has been intensively investigated. However, the individual roles of Pi and the C3 phosphate of G3P (Ps) sites, as well as some residues such as His194 in the catalytic mechanism, remain unclear. In this study, we have employed Molecular Dynamics (MD) simulations within hybrid quantum mechanical/molecular …

Simulation of granular organic fertilizer application by centrifugal spreader

2021

There is no specialized equipment designed to spread granular cylindrical organic fertilizer in the soil. There are also no rational recommendations available on how to spread this type of fertilizer. Mineral fertilizer spreaders are most often used for spreading granulated organic fertilizer. However, these fertilizers are significantly different from mineral fertilizers. Due to these differences, organic granular fertilizers often are spread unevenly, and the fertilizer does not reach the required working width. Furthermore, the rate of spreading is not accurate, and the fertilizer is often crushed too much. The objective of this research is to develop a simulation model for granular orga…

A frozen analogue approach to aminopyridinylimidazoles leading to novel and promising p38 MAP kinase inhibitors.

2012

In this study we report the design, synthesis, and biological evaluation of constrained aminopyridinylimidazoles as p38α MAP kinase inhibitors. The frozen analogue approach focused on the pyridinyl unit, using purine bioisosteres as constrained structure analogues. The identification of the most potent bioisostere was followed by a further derivatization to address hydrophobic region II. In combination with C-2 modifications of the imidazole core, we were able to design highly active inhibitors on the p38α MAP kinase. The inhibitor design presented herein represents a promising and highly efficient advancement of recent stages of development in this class of p38 MAP kinase inhibitors. In co…

Theoretical studies of HIV-1 reverse transcriptase inhibition

2012

Computational methods for accurately calculating the binding affinity of a ligand for a protein play a pivotal role in rational drug design. We herein present a theoretical study of the binding of five different ligands to one of the proteins responsible for the human immunodeficiency virus type 1 (HIV-1) cycle replication; the HIV-1 reverse transcriptase (RT). Two types of approaches are used based on molecular dynamics (MD) simulations within hybrid QM/MM potentials: the alchemical free energy perturbation method, FEP, and the pathway method, in which the ligand is physically pulled away from the binding site, thus rendering a potential of mean force (PMF) for the binding process. Our com…

Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent

2013

Human 70 kDa heat shock protein (hHsp70) is an ATP-dependent chaperone and is currently an important target for developing new drugs in cancer therapy. Knowledge of the conformations of hHsp70 is central to understand the interactions between its nucleotide-binding domain (NBD) and substrate-binding domain (SBD) and is a prerequisite to design inhibitors. The conformations of ADP-bound (or nucleotide-free) hHsp70 and ATP-bound hHsp70 was investigated by using unbiased all-atom molecular dynamics (MD) simulations of homology models of hHsp70 in explicit solvent on a timescale of .5 and 2.7 μs, respectively. The conformational heterogeneity of hHsp70 was analyzed by computing effective free-e…

Nonlinear Feedback Control and Stability Analysis of a Proof-of-Work Blockchain

2017

In this paper a novel feedback controller and stability analysis of a blockchain implementation is developed by using a control engineering perspective. The controller output equals the difficulty adjustment in the mining process while the feedback variable is the average block time over a certain time period. The computational power (hash rate) of the miners is considered a disturbance in the model. The developed controller is tested against a simulation model with constant disturbance, step and ramp responses as well as with a high-frequency sinusoidal disturbance. Stability and a fast response is demonstrated in all these cases with a controller which adjusts it's output at every new blo…