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Block 995, used for Blur, is by far the most widely used block.
According to ViewBlob, the best way to search for a block is to type it into the search box (see above.)Perspectives on the dynamics of drug-protein interactions in structure-based drug design.
Combining the structures of the protein, the drug and its cognate ligands constitutes a powerful method for drug discovery in academia and industry. A structure-based design approach is often based on the molecular mechanics calculations of the protein-drug complexes. These calculations typically consist of a relaxation of the native (unbound) structure to calculate the free energy difference between the native state and a bound state to identify the binding site(s) of the ligand. However, this approach is limited in that the interactions between the protein and the ligand are typically described by a static potential. In this review, we discuss the use of atomistic molecular dynamics simulations to investigate protein-ligand interactions in a dynamic context. The simulations allow us to fully investigate the nature of the protein-ligand interactions and their implications for the dynamic behaviour of the protein. We review and compare the available computational tools and approaches and discuss the most appropriate strategy for studying protein-ligand interactions in order to assess the applicability of molecular dynamics simulations for structure-based drug design

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