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SUMMARY:Identifying Quantum-Relevant Microstates in the Nav1.7 Sodium Chan
 nel Pore Using Ensemble Molecular Dynamics Descriptors
DTSTART;VALUE=DATE-TIME:20260326T132500Z
DTEND;VALUE=DATE-TIME:20260326T134500Z
DTSTAMP;VALUE=DATE-TIME:20260426T035628Z
UID:indico-contribution-807-10307@events.saip.org.za
DESCRIPTION:Speakers: Chitaranjan Mahapatra (Korea Advanced Institute of S
 cience & Technology\, South Korea)\nVoltage-gated sodium channels are cent
 ral to neuronal excitability and are major therapeutic targets\, yet their
  functional behavior emerges from highly heterogeneous and dynamically flu
 ctuating pore microenvironments that are difficult to characterize using s
 tatic structural models alone. In particular\, local ion hydration and coo
 rdination motifs within the pore can vary substantially over time\, potent
 ially modulating energetic sensitivity in ways that are not fully captured
  by classical force fields. Here\, we present a reproducible classical-to-
 quantum workflow for identifying and prioritizing quantum-relevant microst
 ates in the pore of the human Nav1.7 sodium channel. Using an explicit-sol
 vent molecular dynamics simulation\, we extract time-resolved descriptors 
 of the local pore microenvironment\, including sodium ion hydration number
 \, oxygen coordination\, and spatial occupancy within a protein-centered p
 ore region. These descriptors are used to classify distinct microenvironme
 ntal microstates and to construct a qualitative joint-occupancy landscape 
 that highlights recurrent hydration–coordination motifs without invoking
  fully converged free-energy surfaces. We demonstrate how this ensemble-ba
 sed microstate analysis can be used to select representative structural cl
 usters for subsequent quantum mechanical treatment\, thereby reducing the 
 dimensionality and computational cost of high-level electronic structure c
 alculations such as density functional theory or variational quantum eigen
 solver (VQE) approaches. Conceptual quantum sensitivity illustrations are 
 included to clarify how different hydration microstates may lead to diverg
 ent electronic energetics\, motivating targeted quantum refinement. Rather
  than providing definitive thermodynamic or conductive predictions\, this 
 work establishes a practical and extensible framework for bridging long-ti
 mescale classical simulations with focused quantum calculations in ion cha
 nnels. The proposed methodology is broadly applicable to other membrane pr
 oteins where transient microenvironmental heterogeneity is expected to pla
 y a functional role.\n\nhttps://events.saip.org.za/event/272/contributions
 /10307/
LOCATION:
URL:https://events.saip.org.za/event/272/contributions/10307/
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