๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The conformational analysis of flexible molecules within macromolecular receptor sites

โœ Scribed by AndrewR. Leach; Robert Langridge; IrwinD. Kuntz

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
335 KB
Volume
10
Category
Article
ISSN
0263-7855

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

An ant algorithm for the conformational
An ant algorithm for the conformational analysis of flexible molecules
โœ Frits Daeyaert; Marc De Jonge; Luc Koymans; Maarten Vinkers ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 592 KB

## Abstract Originally, the ant system was developed for optimization in discrete search spaces such as the traveling salesman problem. We detail our adaptation of the algorithm to optimization in the continuous search space of conformational analysis. The parameters of the algorithm were tuned usi

Applications of simulated annealing to t
Applications of simulated annealing to the conformational analysis of flexible molecules
โœ Stephen R. Wilson; Weili Cui; Jules W. Moskowitz; Kevin E. Schmidt ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 716 KB

We describe in this article our solution to the global minimum problem which uses the simulated annealing algorithm of Kirkpatrick. This method is a Metropolis (e-AElkT) Monte Carlo sampling of conformation space with simultaneous constraint of the search by lowering the temperature T so that the se

Geometrically feasible binding modes of
Geometrically feasible binding modes of a flexible ligand molecule at the receptor site
โœ Arup K. Ghose; Gordon M. Crippen ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 778 KB

A very efficient algorithm for determining the geometrically feasible binding modes of a flexible ligand molecule at the receptor site is presented. It is based on distance geometry but maintains the requirements of three dimensions. The distance geometry manipulation can superimpose two bodies with

Systematic drug receptor mapping: A new
Systematic drug receptor mapping: A new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists
โœ Lilly Sanathanan; Elizabeth Danaher; Ki-Hwan Kim; Yvonne Martin ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 755 KB

The computer program PRODIS is used to find low energy conformations of flexible molecules by searching the potential energy surface(s) of one or more torsion angles via rigid rotation. The n-dimensional grid of energy versus torsion angles is then converted to a Boltzman probability distribution, w