Applications of artificial intelligence techniques in conformational analysis

Leach, Alice; Prout, C. K.; Dolata, Daniel P.

doi:10.1016/s0263-7855(98)80021-0

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1993

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“…1). An intermediate value is used for the bond length otherwise the angle subtended at the nitrogen deviates too much from the tetrahedral value and a highenergy structure results [8]. The adjusting algorithms enable the program to perform as well as possible in a wide variety of situations even when the exact knowledge for a particular problem is not present.…”

Section: Introductionmentioning

confidence: 99%

Constitutional, configurational and conformational analysis of transition metal coordination complexes

Leach

1993

J Computer-Aided Mol Des

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A computational approach to conformational analysis is applied to the study of transition metal coordination complexes. The method provides a means of rapidly exploring conformational space without any inherent reliance on energy calculations and is therefore applicable to a wide variety of systems. It has been incorporated into an algorithm which explores the constitutional, configurational and conformational degrees of freedom for a metal ion and a number of potential ligands. The program determines which of the possible coordination complex products could form stable conformations and can therefore be used to rationalise the products obtained from the mixture. The method is illustrated using two cases: the cobalt(III)-triethylenetetramine-glycine system and complexes of diindolopyridine derivatives.

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Section: Introductionmentioning

confidence: 99%

Constitutional, configurational and conformational analysis of transition metal coordination complexes

Leach

1993

J Computer-Aided Mol Des

View full text Add to dashboard Cite

show abstract

Applications of artificial intelligence techniques in conformational analysis

Cited by 1 publication

References 0 publications

Constitutional, configurational and conformational analysis of transition metal coordination complexes

Constitutional, configurational and conformational analysis of transition metal coordination complexes

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