Institut für Organische Chemie
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- Zentrale Abteilung für Mikroskopie, Universität Würzburg (1)
This work encompasses three parts. The first part provides a concise review of the most prominent metaheuristic concepts currently available and gives essential preliminaries together with definition of the combinatorial optimization problems. It substantiates the choice of the investigation direction and basis idea of the developed methods. In the second part the new nonlinear global optimization routines based on the TS strategy are described. The new approaches are the Gradient Tabu Search (GTS), the Gradient Only Tabu Search (GOTS), and the Tabu Search with Powell’s Algorithm (TSPA). In the last part of the work the GOTS is applied for such chemical optimization problems. The chapter provides a systematic approach how the variables are chosen and the adjustable parameters are set. As test cases the global minimum energy conformation of some amino acids, of two angiotensin converting enzyme (ACE) inhibitors, of 2-acetoxy-N,N,N-trimethylethanaminium, and of a HIV-1 protease inhibitor is determined.
No abstract available
7-Azatetracyclo[4.1.0.0<sup>2,4</sup>.0<sup>3,5</sup>]heptan - ein neues Valenzisomeres des Azepins
(1979)
No abstract available