Biomolecular recoginition generally requires long-timescale conformational dynamics and water displacement. Therefore quantitative description of receptor-ligand binding has been hindered by inadequate sampling of these intimately coupled hidden processes. In this talk, a transformative high-order orthogonal space tempering sampling strategy will be presented to tackle this long-standing problem in the field of computational chemistry and biophysics. Through the HOOST scheme, inherent hierarchical energy landscapes underlying biomolecular recognition processes can be robustly explored without apriori knowledge on hidden slow order parameters. As demostrated, the novel HOOST scheme is becoming mature as a major sampling method for quantiative understanding of long-timescale complex biomolecular processes.

Sampling long-timescale dynamics in biomolecular recognition

254th National Meeting (2017)

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