New Coarse Variables for the Accurate Determination of Standard Binding Free Energies.
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DOI: 10.1021/acs.jctc.7b00791
Abstract: To improve sampling of the configurational entropy change upon protein-ligand binding, we have introduced a new set of coarse variables describing the relative orientation and position of the ligand via a global macromolecular orientational procedure,… read more here.
Keywords: new coarse; standard binding; variables accurate; accurate determination ... See more keywords
Standard binding free energy of a SIM SUMO complex.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00428
Abstract: Interaction of the small ubiquitin related modifier (SUMO) and peptides containing a SUMO interacting motif (SIM) attracted a lot of interest in recent years, yet their structural properties and relation between composition of the peptide… read more here.
Keywords: energy; standard binding; binding free; sim ... See more keywords