Search results for "Dynamic"
showing 10 items of 12329 documents
Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks
2018
Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models. Furthermore, different charge schemes are tested to evaluate the electrostatic interaction for the CH4 dimer. The interaction parameters are optimized by fitting to interaction energies at the DFT level, which were themselves benchmarked against CCSD(T) calculations. The potentials obtained with both the pseudo-atom and full atomistic approaches describe accurately enough the average interaction in the methane dimer as well as in the graphene–methane system. Moreover, the atom–atom potentials also correctly provide the energies associated with different orientations of the molecu…
A Definitive Pharmacophore Modelling Study on CDK2 ATP Pocket Binders: Tracing the Path of New Virtual High-Throughput Screenings
2020
Cyclin Dependent Kinases-2 (CDK2) are members of serine/threonine protein kinases family. They play an important role in the regulation events of the eukaryotic cell division cycle, especially during the G1 to S phase transition. Experimental evidence indicate that excessive expression of CDK2s should cause abnormal cell cycle regulation. Therefore, since a long time, CDK2s have been considered potential therapeutic targets for cancer therapy. In this work, onehundred and forty-nine complexes of inhibitors bound in the CDK2-ATP pocket were submitted to short MD simulations (10ns) and free energy calculation. Comparison with experimental data (K<sub>i</sub>, K<sub>d</su…
Comparing molecular dynamics-derived pharmacophore models with docking: A study on CDK-2 inhibitors
2020
Abstract We compared the performance of molecular dynamics (MD)-derived pharmacophore modeling approaches, Common Hit Approach (CHA), and the Molecular dYnamics SHAred PharmacophorE (MYSHAPE) approach, with semi-flexible constrained/unconstrained docking. The aim of this work is to enrich the hit-list of a virtual screening on CDK-2 known inhibitors as a case study. Cyclin-dependent kinases (CDKs) deregulation is associated with cancer growth. CDKs are an attractive target for anticancer agents. MD-derived pharmacophore models have been obtained with LigandScout 4.2.1. Docking analysis has been performed through Glide 7.6. The results highlighted the MYSHAPE approach has a better performanc…
CEO-TMT interaction: do tenure and age affect ambidexterity dynamism?
2013
The aim of this study is to clarify the influence of the CEO, the top management team and their interactions on the dynamism of organisational ambidexterity. We argue that ambidexterity is a dynamic capability that enables firms to become aligned with their environment. We examine this phenomenon in the context of the current economic crisis, with particular reference to SMEs. We propose tenure and age as characteristics of business elites that help to explain ambidexterity dynamism. In SMEs, the tenure and age of CEOs and interactions with top management team characteristics play a decisive role in the decision-making process, and therefore, in how the company adapts its orientation to amb…
Transverse-momentum-dependent Multiplicities of Charged Hadrons in Muon-Deuteron Deep Inelastic Scattering
2017
A semi-inclusive measurement of charged hadron multiplicities in deep inelastic muon scattering off an isoscalar target was performed using data collected by the COMPASS Collaboration at CERN. The following kinematic domain is covered by the data: photon virtuality $Q^{2}>1$ (GeV/$c$)$^2$, invariant mass of the hadronic system $W > 5$ GeV/$c^2$, Bjorken scaling variable in the range $0.003 < x < 0.4$, fraction of the virtual photon energy carried by the hadron in the range $0.2 < z < 0.8$, square of the hadron transverse momentum with respect to the virtual photon direction in the range 0.02 (GeV/$c)^2 < P_{\rm{hT}}^{2} < 3$ (GeV/$c$)$^2$. The multiplicities are pres…
Application of SPH numerical procedures to hydraulic problems
2014
FILTERING CHAOS: A TECHNIQUE TO ESTIMATE DYNAMICAL AND OBSERVATIONAL NOISE IN NONLINEAR SYSTEMS
2005
Nonlinear dynamical models are frequently used to approximate and predict observed physical, biological and economic systems. Such models will be subject to errors both in the model dynamics, and the observations of the underlying system. In order to improve models, it is necessary to understand the causes of error growth. A complication with chaotic models is that small errors may be amplified by the model dynamics. This paper proposes a technique for estimating levels of both dynamical and observational noise, based on the model drift. The method is demonstrated for a number of models, for cases with both stochastic and nonstochastic dynamical errors. The effect of smoothing or treating …
Spectral function for overoccupied gluodynamics from real-time lattice simulations
2018
We study the spectral properties of a highly occupied non-Abelian non-equilibrium plasma appearing ubiquitously in weak coupling descriptions of QCD matter. The spectral function of this far-from-equilibrium plasma is measured by employing linear response theory in classical-statistical real-time lattice Yang-Mills simulations. We establish the existence of transversely and longitudinally polarized quasiparticles and obtain their dispersion relations, effective mass, plasmon frequency, damping rate and further structures in the spectral and statistical functions. Our new method can be interpreted as a non-perturbative generalization of hard thermal loop (HTL) effective theory. We see indica…
Noise-induced behavioral change driven by transient chaos
2022
We study behavioral change in the context of a stochastic, non-linear consumption model with preference adjusting, interdependent agents. Changes in long-run consumption behavior are modelled as noise induced transitions between coexisting attractors. A particular case of multistability is considered: two fixed points, whose immediate basins have smooth boundaries, coexist with a periodic attractor, with a fractal immediate basin boundary. If a trajectory leaves an immediate basin, it enters a set of complexly intertwined basins for which final state uncertainty prevails. The standard approach to predicting transition events rooted in the stochastic sensitivity function technique due to Mil…
Biogenic habitat shifts under long-term ocean acidification show nonlinear community responses and unbalanced functions of associated invertebrates
2019
Este artículo contiene 8 páginas, 4 figuras.