Crypticscout Molecular Dynamics Services Available In Netherlands

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Available In Netherlands Near Netherlands

CrypticScout - Mixed Solvent Molecular Dynamics For Drug Discovery

by:Acellera based inStanmore, UNITED KINGDOM

This protocol simulates the target of interest (GPCR, kinase, ion channel, etc.) in a solution of water and a co-solvent, like benzene or any other fragment-like molecule. During the simulation, the co-solvent molecules interact with the surface of the protein, revealing binding hotspots. These hotspots have been proven to correlate very well with actual pockets. Furthermore, binding modes for ...

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