Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding
affinity had been widely regarded as out of reach of theoretical methods owing to the lack of
reproducibility of the available methods, not to mention their complexity, computational cost
and time-consuming procedures. The lack of reproducibility stems primarily from the chaotic
nature of classical molecular dynamics (MD) and the associated extreme sensitivity of …
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding
affinity had been widely regarded as out of reach of theoretical methods owing to the lack of
reproducibility of the available methods, not to mention their complexity, computational cost
and time-consuming procedures. The lack of reproducibility stems primarily from the chaotic
nature of classical molecular dynamics (MD) and the associated extreme sensitivity of …
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