4D FLEXIBLE ATOM-PAIRS: AN EFFICIENT PROBABILISTIC CONFORMATIONAL SPACE COMPARISON FOR LIGAND-BASED VIRTUAL SCREENING

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

Abstract Background The performance of 3D-based virtual screening similarity functions is affected by the applied conformations of compounds.Therefore, the results of 3D approaches are often less robust than 2D approaches.The application of 3D methods on multiple conformer data sets normally reduces this weakness, but entails a significant computat

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An Experimental Study and a Numerical Simulation of the Turbulent Flow under the Vortex Finder of a Cyclone Separator

An experimental study and a numerical simulation are presented concerning the three dimensional turbulent flow of air in a cyclone separator in the region underneath the vortex finder.The computations are carried out using the Fluent CFD code.The turbulence effects on the mean flow are taken into account using the standard k- model and the standard

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Computer Simulation and Experimental Study of Deformation in a Radial Tire under Different Static Loads Using Finite Element Method

This research work is devoted to the simulation of a steel-belted radial tire under different static loads.The nonlinear finite element calculations were performed using the MSC.MARC code, installed on a computer system equipped with a parallel processing technology.Hybrid elements in conjunction with two hyperelastic models, namely Marlow and Yeoh

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