From DNA Groove Readability to Enzyme-Gated Opening: EcoRV as a First Test Case for Hydration Routing

This article proposes EcoRV–DNA–Mg²⁺ as a first enzyme-gated test case for hydration routing beyond residence time. It distinguishes local water presence from functional hydration routing and introduces routed-hydration observables for testing whether a hydration-ion configuration remains oriented, bridge-connected, reconfigurable, and compatible with a transition-supporting window during EcoRV pre-cleavage opening. The manuscript is a theoretical and computational proof-of-principle proposal. It does not report completed molecular dynamics datasets. Instead, it defines a falsifiable MD-only protocol, local analysis zones, routing-versus-residence observables, sensitivity controls, and future comparator systems for testing whether hydration routing provides functional information beyond residence time in enzyme-gated DNA opening.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-06-24
DOI
https://doi.org/10.5281/zenodo.20821891
Primary Topic
Diffusion and Search Dynamics
Type
preprint
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preprint

From DNA Groove Readability to Enzyme-Gated Opening: EcoRV as a First Test Case for Hydration Routing

Alexandar Balevsky, Krasimira Ivanova
Zenodo (CERN European Organization for Nuclear Research)
Diffusion and Search Dynamics
preprint

From DNA Groove Readability to Enzyme-Gated Opening: EcoRV as a First Test Case for Hydration Routing

Alexandar Balevsky, Krasimira Ivanova
preprint en

Abstract

This article proposes EcoRV–DNA–Mg²⁺ as a first enzyme-gated test case for hydration routing beyond residence time. It distinguishes local water presence from functional hydration routing and introduces routed-hydration observables for testing whether a hydration-ion configuration remains oriented, bridge-connected, reconfigurable, and compatible with a transition-supporting window during EcoRV pre-cleavage opening. The manuscript is a theoretical and computational proof-of-principle proposal. It does not report completed molecular dynamics datasets. Instead, it defines a falsifiable MD-only protocol, local analysis zones, routing-versus-residence observables, sensitivity controls, and future comparator systems for testing whether hydration routing provides functional information beyond residence time in enzyme-gated DNA opening.

Zenodo (CERN European Organization for Nuclear Research)
Luminex (United States) (US), Technical University of Sofia (BG)
Clean water and sanitation
Diffusion and Search Dynamics
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