ASMD Enhanced Sampling for Unbinding-Pathway Exploration
Graphical abstract
Summary
This method demonstration stages a pulling coordinate and combines stage-wise Jarzynski averages to review pathways, sampling efficiency and PMF convergence. The graphical abstract aligns representative poses, key contacts and cross-condition comparisons so interaction patterns can be reviewed quickly. The combined results establish pose priorities and actionable interaction leads. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Reaction-coordinate and anchor selection
Reaction-coordinate and anchor selection. Original method schematic without third-party images, logos, real systems or exact parameters.
This figure presents the principal structures and trends in “Reaction-coordinate and anchor selection” and connects them to the case-level ranking and result interpretation.
Full case PDF
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