A Multiscale Simulation Approach to Compute Protein–Ligand Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics
Abraham Muñiz‐Chicharro; Gaurav K. Ganotra; Rebecca C. Wade · 2025 · Journal of Chemical Information and Modeling
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The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract (excerpt)
Drug-protein binding kinetic parameters are a key indicator of drug efficacy in vivo, but their experimental determination is often costly and time-consuming. Consequently, computational approaches are becoming an alternative to…
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Metadata source: OpenAlex · DOI 10.1021/acs.jcim.5c01488