In silico, Experiments

This will extend, and partially replace, the traditional approach to biomedical research that is based on studying living cells or tissues in vitro, or on obtaining data from human volunteers in vivo, by introducing in silico experiments (a term, derived from the currently prevaihng sihcon-based computer chips). 

Such models can be used to perform in silico experiments, for example by monitoring the response of a system or its components to a defined intervention. Model output - predictions of biological behaviour - is then validated against in vitro or in vivo data from the real world. 

The Gibbs energy of solvation is also accessible by models of statistical thermodynamics and can be directly calculated by molecular simulation using realistic intermolecular force fields for both the solvent and the solute. The link between the macroscopic properties and the microscopic interactions can then be established and the molecular mechanisms of solvation can be investigated following adequate and easily implemented in silico experiments. 

The outcome of this effort is a structured collection of in silico experiments that explicitly characterize target modulation in the context of individualized disease. At Entelos, the results of each simulated protocol for each virtual patient are stored in a database, which allows the research scientist to recall and analyze every model variable at any point in the simulated experiment. This transparency of information forms the basis of a subsequent pathway analysis. 

Recording all that occurred during the in silico experiment... 

CH Do you need a really powerful computer to do in silico experiments ... 

The universal implications of chemical interactions and more specifically the structure and bonding characteristics of biomolecules suggest that DFT may also play a crucial role in cerebro and in silico experiments. Establishing the molecular... 

Using theoretical methods such as those introduced in Chapter 4, chemists now routinely carry out virtual in silico) experiments to evaluate possible reaction pathways. Often the calculation assumes that the reactants are in the gas phase, but increasingly computational methods are able to incorporate solvent molecules as well. As we noted in Chapter 4, each computational method has its particular set of inherent biases. Therefore, such studies... 

To demonstrate the effect of the substrate stiffness on the domain formation, we repeated the in silico experiment on three different substrates by keeping the effective temperature unchanged at = 0.001. The results, shown in Fig. 13, suggest that large domain formation occur on substrate with intermediate stiffness ( = 1) of the substrate. In softer and harder substrates, domains are comparatively smaller. 

As more data about PS use in compartmentalized systems become available, our interpretation of in silico experiments will also improve, allowing us to further tackle the problem of understanding nano-scaled protein-producing liposomes. 

In Table 16.3, the calculated and the DSC measured glass transition temperatures of all simulated systems are presented. As expected, simulated values were always higher than the experimental values due to the high cooling rate in a computer experiment (i.e., in an in silico experiment, one could regard the system as being shock frozen ). However, the discrepancies were only 4% to 11%, thus indicating the reliability of the presented computational method. 

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