The αBB Approach in Molecular Structure Prediction
In this chapter, we discuss the application of the αBB approach to the structure prediction of small molecules in which the bond lengths and the bond angles are assumed to be fixed at their equilibrium values. Section 15.1 presents an introduction and background to this class of problems. Section 15.2 defines the problem in Cartesian coordinates. Section 15.3 presents the reformulation of the problem in the internal coordinate system. Section 15.4 discusses the lower bounding function which forms the basis for the application of the αBB to box constrained nonlinear optimization problems, as discussed in Chapter 11. Finally, section 15.5 discusses the application of the αBB to the structure prediction of propanal. The material presented in this chapter is based on the work of Maranas and Floudas (1994a), (1994b).
KeywordsDihedral Angle Total Potential Energy Global Optimization Algorithm Global Minimum Point Potential Energy Expression
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