Simulated screening

This internal energy can be estimated by using the trajectory of the free energy-based, multiple-ligand screening simulations... 

Protein Flexibility Virtual screening simulations are typically performed on static... 

What can be Really Learned from Virtual Screening Simulations of Seeded Databases ... 

Ruud et a/.164 have attempted to introduce an integral screening procedure into direct SCF calculations of the second hyperpolarizabilities of large molecules. The screening simulates the correlation effects that are implicit macroscopically in the introduction of a dielectric constant. The introduction... 

Shinar D. and A. Ronen (2007). Validation of speed perception and production in STI-SIM single screen simulator. International Conference on Road Safety and Simulation, Rome, November. 

Simulations of that kind result in a wide variety of A-scans and wavefront snapshots. The first screening of this material reveals, that the simulations in which the transducer is coupling partly to the V-butt weld and partly to the steel exhibit quite a number of pulses in the A-scans because the coupling at the interface of the weld results — due to the anisotropic behavior of the weld — in a complicated splitting of the transmitted wavefront. The different parts of the splitted wavefront are reflected and diffracted by the backwall, the interface, and — if present — by the notch and, therefore, many small signals are received by the transducer, which can only be separated and interpreted with great difficultie.s. 

Before running a molecular dynamics simulation with solvent and a molecular mechanics method, choose the appropriate dielectric constant. You specify the type and value of the dielectric constant in the Force Field Options dialog box. The dielectric constant defines the screening effect of solvent molecules on nonbonded (electrostatic) interactions. 

Stolzberg, R. J. Screening and Sequential Experimentation Simulations and Elame Atomic Absorption Spectrometry Experiments, /. Chem. Educ. 1997, 74, 216-220. 

Steps 1, 2, and 3 iavolve engineers definitions for the problem that is to be tackled. Practically all the simulators have special menus or special iaput forms displayed on screens for entering appropriate information iato the computet program. 

Several empirical formulas for classifier selectivity have been proposed. Such a formula is needed for computer simulation of mill circuits. The following formula has been found to fit data from several field installations for classifiers of many types, including vibrating screens (Vaillant, AIME Tech. Pap. 67B26, 1967). 

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