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18 p, 3.9 MB Gpathfinder : Identification of ligand-binding pathways by a multi-objective genetic algorithm / Sánchez-Aparicio, José-Emilio (Universitat Autònoma de Barcelona. Departament de Química) ; Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Viladrich Herrmannsdoerfer, Daniel (Universitat Autònoma de Barcelona. Departament de Química) ; Orenes Chueca, Pablo (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez-Guerra Pedregal, Jaime (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Protein-ligand docking is a widely used method to generate solutions for the binding of a small molecule with its target in a short amount of time. However, these methods provide identification of physically sound protein-ligand complexes without a complete view of the binding process dynamics, which has been recognized to be a major discriminant in binding affinity and ligand selectivity. [...]
2019 - 10.3390/ijms20133155
International journal of molecular sciences, Vol. 20, Issue 13 (July 2019) , art. 3155  

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