نتایج جستجو برای: binding free energy

تعداد نتایج: 1507886  

Journal: :Protein Engineering, Design and Selection 2002

Journal: :Journal of Chemical Theory and Computation 2021

The alchemical transfer method (ATM) for the calculation of standard binding free energies noncovalent molecular complexes is presented. based on a coordinate displacement perturbation ligand between receptor site and explicit solvent bulk thermodynamic cycle connected by symmetric intermediate in which interacts with environments equal strength. While approach alchemical, implementation ATM as...

Journal: :Journal of Chemical Information and Modeling 2020

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