Search results for "Simulation."
showing 10 items of 4779 documents
Simulation of the dynamics of hard ellipsoids
2008
We study a system of uniaxial hard ellipsoids by molecular dynamics simulations, changing both the aspect-ratio X-0 (X-0 = a/b, where a is the length of the revolution axis and b is the length of the two other axes) and the packing fraction phi. We calculate the translational and rotational mean squared displacements, the translational D-trans and the rotational D-rot diffusion coefficients and the associated isodiffusivity lines in the phi - X-0 plane. For the first time, we characterize the cage effect through the logarithmic time derivative of log and log . These quantities exhibit a minimum if the system is supercooled and we show that, consistently with our previous findings, for large…
Search for neutralino pair production at root s = 189 GeV
2001
A search for pair-production of neutralinos at a LEP centre-of-mass energy of 189 GeV gave no evidence for a signal. This limits the neutralino production cross-section and excludes regions in the parameter space of the Minimal Supersymmetric Standard Model (MSSM).
Novel threat-based AI strategies that incorporate adaptive data structures for multi-player board games
2016
This paper considers the problem of designing novel techniques for multi-player game playing, in a range of board games and configurations. Compared to the well-known case of two-player game playing, multi-player game playing is a more complex problem with unique requirements. To address the unique challenges of this domain, we examine the potential of employing techniques inspired by Adaptive Data Structures (ADSs) to rank opponents based on their relative threats, and using this information to achieve gains in move ordering and tree pruning. We name our new technique the Threat-ADS heuristic. We examine the Threat-ADS’ performance within a range of game models, employing a number of diffe…
Simulation as a game design tool
2009
In this paper we suggest using gameplay simulations on a logical event level as a design tool already in the early stages of the development process. The approach is centred on abstracting all unnecessary details of the gameplay to produce a highly simplified model of the game system. Compared to other kinds of intermediate design representations, such as sketches and prototypes, the simulations can reveal problems and opportunities in the longer term dynamics of possible gameplay. As an example we describe an implementation of a simulation model for the game Tower Bloxx using a simulation software package called DisCo.
Estimating the extent of horizontal gene transfer in metagenomic sequences
2008
Abstract Background Although the extent of horizontal gene transfer (HGT) in complete genomes has been widely studied, its influence in the evolution of natural communities of prokaryotes remains unknown. The availability of metagenomic sequences allows us to address the study of global patterns of prokaryotic evolution in samples from natural communities. However, the methods that have been commonly used for the study of HGT are not suitable for metagenomic samples. Therefore it is important to develop new methods or to adapt existing ones to be used with metagenomic sequences. Results We have created two different methods that are suitable for the study of HGT in metagenomic samples. The …
Numerical evidence for a thermal driving force during adsorption of butane in silicalite.
2009
International audience; The transport properties of nano-porous materials determine their applicability, e.g. as separators or catalysts (J. Ka¨rger, D. Ruthven. Diffusion in zeolites, Wiley, New York (1991); L.V.C. Rees, D. Shen. Adsorption of gases in zeolite molecular sieves. In Introduction to Zeolite Science and Practice, Studies in surface science and catalysis, H.V.C. van Bekkum, E.M. Flanigen, P.A. Jacobs, J.C. Jansen (Eds.), vol. 137, pp. 579–631, Elsevier, Amsterdam (2001)). Adsorption in zeolites is explained as a two-step process; adsorption to the external crystal surface and subsequent intra-crystalline diffusion (R. M. Barrer. Porous crystal membranes. J. Chem. Soc. Faraday T…
Direct numerical simulations of creeping to early turbulent flow in unbaffled and baffled stirred tanks
2018
Abstract It has been known for a long time that the fluid flow and several global quantities, such as the power and pumping numbers, are about the same in baffled and unbaffled mechanically stirred vessels at low Reynolds numbers, but bifurcate at some intermediate Re and take drastically different values in fully turbulent flow. However, several details are not yet completely understood, notably concerning the relation of this bifurcation with the flow features and the transition to turbulence. In order to shed light on these issues, computational fluid dynamics was employed to predict the flow field in two vessels stirred by a six-bladed Rushton turbine at Reynolds numbers from 0.2 to 600…
Cobalt complex based on cyclam for reversible binding of nitric oxide
2008
We report the synthesis and theoretical calculations of nitrosyl cobalt complexes based on saturated tetraazamacrocycle for the reversible binding of nitric oxide (NO). Density-functional theory provides a rigorous theoretical framework for analysing, interpreting and investigating important parameters in order to further tune the properties of these complexes to the target application. We focus on understanding the stability of complexes in methanol solution as well as their reactivity and stability evolution in the presence of NO, O2 and higher nitrogen oxides intermediates. Calculations have been used to explore appropriate combinations of different macrocycles, metal centres and ligands…
Experimental-Like Affinity Constants and Enantioselectivity Estimates from Flexible Docking
2012
Experimental-like affinity constants and enantioselectivity estimates, not predicted so far computationally, were obtained using a novel flexible modeling/docking combined strategy. The S- and R-warfarin-human serum albumin (HSA, site I) complexes were used as an interaction model. The process for a verified estimation includes the following: (i) ionized open chain forming at physiological pH (a recent focus); (ii) conformational search (molecular mechanics and Monte Carlo methods); (iii) rigid protein-flexible ligand docking (GlideXP) generating low energy paired S- and R-poses; (iv) graphical comparison against the X-ray crystal structure (unsatisfactory verification step); (v) quantum po…
How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency.
2022
AbstractThe STimulator of INterferon Genes (STING) protein is a cornerstone of the human immune response. Its activation by cGAMP upon the presence of cytosolic DNA stimulates the production of type I interferons and inflammatory cytokines which are crucial for protecting cells from infections. STING signaling pathway can also influence both tumor-suppressive and tumor-promoting mechanisms, rendering it an appealing target for drug design. In the human population, several STING variants exist and exhibit dramatic differences in their activity, impacting the efficiency of the host defense against infections. Understanding the differential molecular mechanisms exhibited by these variants is o…