Hydration Routing Time as a Functional Index in DNA Groove Readability: From Residence Time to N_hydr Maps and a Minimal MD-Only Proof-of-Principle

Water in biological systems is often described through hydration structure, residence time, hydrogen-bond lifetimes, and local mobility. This work introduces a minimal operational framework in which hydration lifetime is treated as a routing property rather than only as a residence property. The framework defines a dimensionless hydration routing index, N_hydr = N_route = τ_route / τ₀, and distinguishes routing time from residence time. The article proposes that major and minor DNA grooves may possess distinct hydration-routing maps, that ions should be classified not as absolute stabilizers or disruptors but as N_route shifters, and that functional hydration should occupy an intermediate window between noise and rigid barrier regimes. A minimal MD-only proof-of-principle protocol is proposed using a predefined matrix of groove analysis, ion regime, and temperature. The work is intended as a Version 1.0 theoretical and computational proof-of-principle proposal. It does not yet provide MD-derived numerical values or experimental validation. Future revisions may operationalize the MD observable, compare N_route with N_res, and connect routing predictions with NMR, THz, ultrafast spectroscopy, and DNA–protein or DNA–enzyme functional data.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-06-16
DOI
https://doi.org/10.5281/zenodo.20713136
Primary Topic
DNA and Nucleic Acid Chemistry
Type
preprint
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preprint

Hydration Routing Time as a Functional Index in DNA Groove Readability: From Residence Time to N_hydr Maps and a Minimal MD-Only Proof-of-Principle

Alexandar Balevsky, Krasimira Ivanova
Zenodo (CERN European Organization for Nuclear Research)
DNA and Nucleic Acid Chemistry
preprint

Hydration Routing Time as a Functional Index in DNA Groove Readability: From Residence Time to N_hydr Maps and a Minimal MD-Only Proof-of-Principle

Alexandar Balevsky, Krasimira Ivanova
preprint en

Abstract

Water in biological systems is often described through hydration structure, residence time, hydrogen-bond lifetimes, and local mobility. This work introduces a minimal operational framework in which hydration lifetime is treated as a routing property rather than only as a residence property. The framework defines a dimensionless hydration routing index, N_hydr = N_route = τ_route / τ₀, and distinguishes routing time from residence time. The article proposes that major and minor DNA grooves may possess distinct hydration-routing maps, that ions should be classified not as absolute stabilizers or disruptors but as N_route shifters, and that functional hydration should occupy an intermediate window between noise and rigid barrier regimes. A minimal MD-only proof-of-principle protocol is proposed using a predefined matrix of groove analysis, ion regime, and temperature. The work is intended as a Version 1.0 theoretical and computational proof-of-principle proposal. It does not yet provide MD-derived numerical values or experimental validation. Future revisions may operationalize the MD observable, compare N_route with N_res, and connect routing predictions with NMR, THz, ultrafast spectroscopy, and DNA–protein or DNA–enzyme functional data.

Zenodo (CERN European Organization for Nuclear Research)
Luminex (United States) (US), Technical University of Sofia (BG)
DNA and Nucleic Acid Chemistry
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