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  • The free binding energy (F) of a small molecule and a protein is a non-additive complex function of individual interatomic interactions. There are two major contributing quantities leading to  [...]

    Docking selectivity: Additive vs. non-additive force field

    The free binding energy (F) of a small molecule and a protein is a non-additive complex function of individual interatomic interactions. There are two major contributing quantities leading to [...]

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