GPU-Accelerated Flexible Molecular Docking

Virtual screening is a key enabler of computational drug discovery and requires accurate and efficient structure-based molecular docking. In this work, we develop algorithms and software building blocks for molecular docking that can take advantage of graphics processing units (GPUs). Specifically,...

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Veröffentlicht in:	The journal of physical chemistry. B 2021-02, Vol.125 (4), p.1049-1060
Hauptverfasser:	Fan, Mengran, Wang, Jian, Jiang, Huaipan, Feng, Yilin, Mahdavi, Mehrdad, Madduri, Kamesh, Kandemir, Mahmut T, Dokholyan, Nikolay V
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms B: Biophysical and Biochemical Systems and Processes Computer Graphics Ligands Molecular Docking Simulation Proteins Software
Online-Zugang:	Volltext
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