Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules - Archive ouverte HAL
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2024

Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules

Résumé

A novel approach based on a coarse-grained representation of topological graphs is proposed for the automatic analysis of molecular dynamics (MD) trajectories of hydrogen-bonded (H-Bonded) flexible biomolecules. Herein, our approach models an H-Bonded biomolecule by its H-Bonded cycles and its graph of cycles in which the vertices and links represent the intersections between these cycles. We propose a methodology in which each identified conformer/isomer from the MD is represented by a well-chosen set of H-Bonded cycles called a minimum cycle basis. The key component is the u201cpolycyclesu201d that distinguish the cycles that play the same polymorphic role in the molecule from the ones that lead to an actual conformational change of the molecule. The relevance of our proposed method is evaluated on MD trajectories of gas-phase biomolecules, for which the covalent bonds are unchanged over time and only the hydrogen bonds change over time. The polygraphs and their time evolution are shown to reveal the dynamicity of the metastructure(s) of the H-Bonded biomolecules while providing polymorphic information on the cycles. Such information on the dynamics and changes in the H-bond network, as some cycles change identity while retaining the same role in the overall structure, is not easily captured at the atomic level of representation. Such information can instead be captured by polymorphic cycles.
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Dates et versions

hal-04683931 , version 1 (02-09-2024)

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Ylène Aboulfath, Dominique Barth, Sana Bougueroua, Alvaro Cimas, Marie Pierre Gaigeot. Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules. Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1019-1035. ⟨10.1021/acs.jctc.3c01031⟩. ⟨hal-04683931⟩
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