A” algorithm

Xu, Y.-j. and Johnson, M.A. Algorithm for naming molecular equivalence classes represented by labeled pseudographs. /. Chem. Inf. Comput. Sci. 2001, 41, 181-185. 

In a previous paper on hydrogen peroxide, the pseudopotential was determined with the A algorithm. The aim of this paper was the evaluation of the basis set effect on the levels. In the present paper, the old calculations have been repeated with the optimal basis set improving the optimization of the internal coordinates. It has to be remarked from the results in Tables, 1 and 2 that the B and C algorithms lead to similar results whereas the A algorithm gives the lowest results for the pseudopotential. V is unappreciated when is determined with the A algorithm. 

First, three data sets which serve as illustrative examples will be presented. Most calculations presented in this review require simple computer programs. In Appendix A, algorithms (that is, calculation methods) for the various methods are given for those interested in the details. 

Marazzi, A., Algorithms, Routines and S Functions for Robust Statistics, Wadsworth and Brooks, Belmont, CA., 1993. 

Note, that in general cases of an arbitrary nonlinear operator A, algorithm (5.45) may not converge (see for details Fletcher, 1995), and, in fact, (m ) may not even decrease with the iteration number n. This undesirable possibility can be eliminated by introducing a line search on every step of the Newton method ... 

DEE + A Algorithm 8 self-bb proteins 65-73% of all dihedral angles correct Provides global minimum energy + states of system within specified energy range of global minimum... 

A. R. Leach, A. P. Lemon. Exploring the conformational space of protein side chains using dead-end elimination and the A algorithm. Proteins. 1998, 33, 227-239. 

If we require that the estimate underestimates the actual costs of the remaining path segment then we can prove that the A algorithm always finds a cheapest path. If the estimator is always zero, then the path search amounts to a normal breadth-first traversal of the graph (Russell Norvig, 1995). 

FIGURE 8.20 TMgorithmic approach to determine line of differentiation in a poorly differentiated malignant neoplasm (A). Algorithmic approach to determine site of origin in an adenocarcinoma or a poorly differentiated carcinoma (B). 

A. R. Leach and K. Prout, /. Comput. Chem., 11(9), 1193 (1990). Automated Conformational Analysis Directed Conformational Search using the A Algorithm. 

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