A Functional-Topological Framework for Motif Analysis in High-Dimensional Molecular Modeling
Year: 2026
Type: article
Abstract: This note outlines a structural framework for analyzing molecular motifs or partitions using a combination of functional probes, admissible spatial configuration sets, set-based metrics, and topological summaries. Rather than relying solely on large undifferentiated descriptor spaces, the framework proposes a compact family of context-dependent probe functions whose outputs define a functional signature for each motif. That signature may then induce a set of admissible spatial configurations and a topological summary of interaction geometry. The resulting objects can be compared across motifs, mutations, or environments using set-based and topological distances. The intent is not to claim a complete solution to folding or molecular interaction problems, but to provide a structured representation that may help manage complexity in high-dimensional molecular modeling. It is exploratory fully open research.
Author: Harby, John
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7225453344