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Computation of cavity shapes, sizes, and plasticities

A new molecular mechanics approach has been developed and 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 multipliers are u...

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Hauptverfasser: Comba, Peter (VerfasserIn) , Okon, Norbert (VerfasserIn) , Remenyi, Rainer (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 5 May 1999
In: Journal of computational chemistry
Year: 1999, Jahrgang: 20, Heft: 8, Pages: 781-785
ISSN:1096-987X
DOI:10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T
Online-Zugang:Verlag, Pay-per-use, Volltext: http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T
Verlag, Pay-per-use, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T/abstract
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Verfasserangaben:Peter Comba, Norbert Okon, Rainer Remenyi

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