Titlebook: Computer-Aided Drug Discovery; Wei Zhang Book 2016 Springer Science+Business Media New York 2016 Computational technologies.Structure pred

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Molecular Dynamics Simulations and Computer-Aided Drug Discovery,ibility, and dynamics. These simulations, especially when combined with virtual screening, have been a tool in drug discovery. Herein, we cover the basics of molecular dynamics simulation, in the hopes that a reader would be able to intelligently conduct a simulation of their favorite protein(s), an

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Incorporating Receptor Flexibility into Structure-Based Drug Discovery,drugs can bind to different ensembles of conformations of these receptors. Reliably predicting to which conformations of a receptor a compound might bind well calls for the proper account of receptor flexibility. Researchers have developed various computational methods to deal with this aspect of dr

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Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drugas well understood on a molecular scale. In this methods report, the theoretical basis for a computational framework that focuses on water is described. The framework is HINT (for Hydropathic INTeractions) and is a related series of algorithms and methods for probing and modeling the hydrophobic eff

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Methods for Detecting Protein Binding Interfaces,cture and the functionality of proteins are closely related to each other, characterizing the structural and dynamical properties of protein complexes through experiments or computational modeling is important for understanding their roles in the basic biology of organisms. Certain specific regions

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