Global minimum energy conformation

Hexamethylethane suffers a twist of 5° from symmetry around its central C—C bond. This twist was reproduced, albeit in somewhat exaggerated form, by MM calculations (56) and ascribed to nonbonded H-H interactions across the central bond (56). In contrast, the global minimum energy conformation of hexamethyl-disilane (1) is predicted to haveDad symmetry, since the Si—Si bond is longer (2.34 A) (61). 

Conformational Analysis of Flexible Molecules Location of the Global Minimum Energy Conformation by the Simulated Annealing Method. 

White DNJ, Morrow C (1977) The global minimum energy conformation of cyclotetraglycyl. Tetrahedron Lett 3385-3388... 

I. Lasters, M. DeMaeyer, J. Desmet. Enhanced dead-end elimination in the search for the global minimum energy conformation of a collection of protein sidechains. Prot. Eng. 1995, 8, 815-822. 

Ferguson and Raber s RIPS (Random Incremental Pulse Search) program also performs its stochastic search in Cartesian coordinate space. Two modes of operation are possible, the first to locate just the global minimum energy conformation and the second to perform a complete search of the conformational space. In the hunt for the global energy minimum, the lowest energy structure found to... 

S. R. Wilson, W. Cui, J. W. Moskowitz, and K. E. Schmidt, Tetrahedron Lett. 29(35), 4373 (1988), Conformational Analysis of Flexible Molecules Location of the Global Minimum Energy Conformation by the Simulated Annealing Method. 

Crystallographic data on over 1000 steroids or steroid related compounds provide information concerning preferred conformation, relative stabilities, and substituent influence on the interactive potential of steroid hormones. Conformational analysis of these data and comparison with ab-initio and empirical energy calculations indicate that the conformations observed in the solid state are at or near global minimum energy conformations and provide a useful basis for empirical models of structure-function relationships. 

One of the fundamental problems in the computer-aided simulation of a molecular system is that of finding the global energy minimum [22-25]. In the case of small molecules with a few torsional degrees of freedom exhaustive methods may readily lead to the global minimum energy conformation With... 

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