Sfoglia per Soggetto "Molecular dynamics simulations"
Items 1-8 di 8
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Approximate Bayesian computation for granular and molecular dynamics simulations
(2016)The effective integration of models with data through Bayesian uncertainty quantification hinges on the formulation of a suitable likelihood function. In many cases such a likelihood may not be readily available or it may ... -
Detailed study of the dielectric function of a lysozyme solution studied with molecular dynamics simulations
(2015)The spread of microwave technology and new microwave applications in medicine have revitalized interest in the dielectric behavior of biological systems. In this work, the Fröhlich–Kirkwood approach and the linear response ... -
Dimerization of the AtoC response regulator and modelling of its binding to DNA
(2010)Bacterial signal transduction systems can be viewed as an entity of multi-sensory and output domains, whereas the functions of response regulators play a pivotal role in the complex network interactions. One crucial property ... -
Fusing heterogeneous data for the calibration of molecular dynamics force fields using hierarchical Bayesian models
(2016)We propose a hierarchical Bayesian framework to systematically integrate heterogeneous data for the calibration of force fields in Molecular Dynamics (MD) simulations. Our approach enables the fusion of diverse experimental ... -
A hierarchical Bayesian framework for force field selection in molecular dynamics simulations
(2016)We present a hierarchical Bayesian framework for the selection of force fields in molecular dynamics (MD) simulations. The framework associates the variability of the optimal parameters of the MD potentials under different ... -
Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels
(2015)We present molecular dynamics simulation results on fluid and transport properties for nanochannel flows. The upper channel wall is constructed from periodic roughness elements and flows are simulated both in longitudinal ... -
Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels
(2016)We present molecular dynamics simulation results on fluid and transport properties for nanochannel flows. The upper channel wall is constructed from periodic roughness elements and flows are simulated both in longitudinal ... -
Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field
(2019)Removal of undesired substances from water is a field of investigation recently focused at the nanoscale. Towards this direction, molecular dynamics simulations are conducted in this paper to investigate unwanted ion removal ...