Essays about: "Anders Hermansson"

Found 1 essay containing the words Anders Hermansson.

  1. 1. Calculating Ligand-Protein Binding Energies from Molecular Dynamics Simulations

    University essay from KTH/Skolan för kemivetenskap (CHE)

    Author : Anders Hermansson; [2015]
    Keywords : Molecular Dynamics; Linear Interaction Energy; Enzyme Design; Lipase; Binding Energy;

    Abstract : Indications that existing parameter sets of extended Linear Interaction Energy (LIE) models are transferable between lipases from Rhizomucor Miehei and Thermomyces Lanigunosus in complex with a small set of vinyl esters are demonstrated. By calculat- ing energy terms that represents the cost of forming cavities filled by the ligand and the complex we can add them to a LIE model with en established parameter set. READ MORE