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With the evolution of distributed high-performance and high-throughput computing and with the support of nuclear magnetic resonance (NMR) data, ...
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This book successfully presents Grid algorithms and their real-world applications, provides details on modern and ongoing research, and explores software ...
Apr 30, 2007 · This chapter contains sections titled: Introduction. Introduction to Large-Scale Grid Computing. Molecular Docking.
Molecular docking is a procedure that calculates or estimate the liked action of the orientation of molecules when bound to each other to form stable ...
Jul 10, 2019 · In this study, we test the hypothesis that these water molecules impact drug binding to hERG. We developed 3D QSAR models based on alignment ...
Abstract. The molecular docking web interface was developed to exe- cute Autodock3.05 molecular docking program in the Grid environment. The.
Once these grids are created, a drug molecule can be docked by generating a large variety of orientations of the molecule and scoring each conformation based on ...
Aug 17, 2023 · It is a user-friendly tool that can be used to dock small molecules into a receptor-binding site. Dock uses a grid-based method to evaluate the ...
Grid computing in large pharmaceutical molecular modeling
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Most major pharmaceutical companies have employed grid computing to expand their compute resources with the intention of minimizing additional financial ...
GRID is a computational procedure for determining energetically favourable binding sites on molecules of known structure, known as Molecular Interaction Fields ...