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- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
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- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2010".
- aggregation format "application/pdf".
- aggregation hasFormat 1002424.bibtex.
- aggregation hasFormat 1002424.csv.
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- aggregation hasFormat 1002424.didl.
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- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm".
- aggregation abstract "The properties and functions of (bio)molecules are closely related to their molecular conformations. A variety of methods are available to sample the conformational space at a relatively low level of theory. If a higher level of theory is required, the computational cost can be reduced by selecting a uniformly distributed set of conformations from the ensemble of conformations generated at a low level of theory and by optimizing this selected set at a higher level. The generation of conformers is performed using molecular dynamics runs which are analyzed using the MD-Tracks code [J. Chem. Inf. Model. 2008, 48, 2414]. This article presents a Kennard Stone-based algorithm, with a distance measure based on the distance matrix, for the selection of the most diverse set of conformations. The method has been successfully applied to macrocyclic alkenes. The correct thermodynamic stability of the double-bond isomers of a flexible macrocyclic alkene containing two chiral centers is reproduced. The double-bond configuration has a limited effect on the conformation of the whole macrocycle. The chirality of the stereocenters has a larger effect on the molecular conformations.".
- aggregation authorList BK478062.
- aggregation endPage "6887".
- aggregation issue "25".
- aggregation startPage "6879".
- aggregation volume "114".
- aggregation aggregates 4134155.
- aggregation isDescribedBy 1002424.
- aggregation similarTo jp1022778.
- aggregation similarTo LU-1002424.