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Computation of cavity shapes, sizes, and plasticities

✍ Scribed by Comba, Peter; Okon, Norbert; Remenyi, Rainer

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
157 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

A new molecular mechanics approach has been developed and

Ε½

. used to scan the optimum geometry size and shape of a host molecule and the energy cost for the deformation of the bonding cavity, based on a general, unspecific guest with given docking sites and a variable size. Lagrange Ž multipliers are used to constrain the sum of internal coordinates host᎐guest . docking-site distances , and no assumptions with respect to the type and strength of the host᎐guest bonding have to be made. This new approach has been fully implemented in a molecular mechanics program, and it is used to compute the size, shape, and plasticity of a rigid, asymmetrical, tetradentate Ž . Ž . N N ligand. It is shown that all other methods for the computation am ine 2 pyridine 2 of ligand hole sizes that have been reported so far are not able to compute the ligand cavities independently of the metal ion, and they lead to strikingly different shapes, sizes, and plasticities.

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