Computer methods process integration

A systematic stepwise method for numerical integration of a rate expression [indeed, of any differential equation y = f(x,y) with an initial value y(Xo) = Vo] to determine the time evolution of the rate process. See also Numerical Computer Methods Numerical Integration Stiffness Gear Algorithm... 

This chapter has provided an overview of the main issues for computing and computational methods to support this work. For the past decade or so, the main limitations that have emerged are not in the amount or type of computational hardware that is available. The real issues are in providing a computational environment for informatics support and streamlining of the calculations. It is here that major efforts are still required to ensure effective integration of the methods and data generated into the drug discovery process. 

The molecular dynamics unit provides a good example with which to outline the basic approach. One of the most powerful applications of modem computational methods arises from their usefulness in visualizing dynamic molecular processes. Small molecules, solutions, and, more importantly, macromolecules are not static entities. A protein crystal structure or a model of a DNA helix actually provides relatively little information and insight into function as function is an intrinsically dynamic property. In this unit students are led through the basics of a molecular dynamics calculation, the implementation of methods integrating Newton s equations, the visualization of atomic motion controlled by potential energy functions or molecular force fields and onto the modeling and visualization of more complex systems. 

The most accurate measurements of peak areas are those obtained by means of electronic data reduction with integrators or computers. The vast majority of laboratories now have electronic or computer methods for determining peak areas. Two main features are required for electronic processing of chromatographic data accurate digitization of the analog signal and software. The software is required for the detection of peaks, correction for baseline drift, calculation of peak areas, retention times, and concentrations of components in the sample, and production of the final report.5... 

In solving Eq. (2), an iterative process is used to adjust the until the best wavefunction is found [self-consistent field (SCF) theory]. For the open shell case where incompletely filled orbitals exist, spin-restricted Hartree-Fock (RHF) methods or unrestricted Hartree-Fock (UHF) methods may be used to calculate the energies.41 The extent of calculation, approximation, or neglect of the two-electron integral terms largely defines the computation method. 

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