المؤلفون: Solmaz Azimi (11914960), Sheenam Khuttan (11914963), Joe Z. Wu (11914966), Rajat K. Pal (5738687), Emilio Gallicchio (455382)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, reference literature values, receptor binding site, generally applicable route, estrogen receptor erα, without pairwise soft, single solvent box, molecular complexes applicable, method yields self, conventional setup tools, alchemical transfer method, without splitting, include complexes, bulk solvent, alchemical transformations, system prepared, opposite direction, nonelectrostatic transformations, moves simultaneously, methyltransferase ezh2, experimental measurements, diverse scaffolds, currently available, core potentials

Relation: https://figshare.com/articles/journal_contribution/Relative_Binding_Free_Energy_Calculations_for_Ligands_with_Diverse_Scaffolds_with_the_Alchemical_Transfer_Method/17959954

الاتاحة: https://doi.org/10.1021/acs.jcim.1c01129.s001