Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape
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Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape
Molecular docking is a computational approach for predicting the most probable position of ligands in the binding sites of macromolecules and constitutes the cornerstone of structure-based computer-aided drug design. Here, we present a new algorithm called Attracting Cavities that allows molecular docking to be performed by simple energy minimizations only. The approach consists in transiently ...
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Exploring the electrostatic energy landscape for tetraloop-receptor docking.
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2015
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.24249