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Different approaches to conformational analysis: A comparison of completeness, efficiency, and reliability based on the study of a nine‐membered lactam
Author(s) -
Böhm HansJoachim,
Klebe Gerhard,
Lorenz Thomas,
Mietzner Thomas,
Siggel Lorenz
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110904
Subject(s) - maxima and minima , completeness (order theory) , crystal structure prediction , molecular dynamics , quantum chemical , lactam , computational chemistry , reliability (semiconductor) , quantum chemistry , chemistry , statistical physics , crystal structure , mathematics , thermodynamics , physics , molecule , crystallography , stereochemistry , organic chemistry , mathematical analysis , supramolecular chemistry , power (physics)
Different methods such as molecular dynamics, systematic, or stochastic search and a special “generic shape” algorithm have been employed in the conformational analysis of a nine‐membered lactam. Furthermore, crystal data were used to generate conformations of the compound under consideration. The various methods are compared in terms of their efficiency and completeness in the search for conformations with an energy content of up to 60 kJ/mol above the global minimum. Additionally, the generated conformations have been optimized by different techniques, molecular mechanics and quantum chemical calculations, to compare the number of existing local minima and their relative energies and geometries.