Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics
نویسندگان
چکیده
منابع مشابه
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Ligand docking is a widely used tool for lead discovery and binding mode prediction based drug discovery. The greatest challenges in docking occur when the receptor significantly reorganizes upon small molecule binding, thereby requiring an induced fit docking (IFD) approach in which the receptor is allowed to move in order to bind to the ligand optimally. IFD methods have had some success but ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2019
ISSN: 1948-7185,1948-7185
DOI: 10.1021/acs.jpclett.9b01183