Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
نویسندگان
چکیده
منابع مشابه
Protein/ligand binding free energies calculated with quantum mechanics/molecular mechanics.
The calculation of binding affinities for flexible ligands has hitherto required the availability of reliable molecular mechanics parameters for the ligands, a restriction that can in principle be lifted by using a mixed quantum mechanics/molecular mechanics (QM/MM) representation in which the ligand is treated quantum mechanically. The feasibility of this approach is evaluated here, combining ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.8b00081