Ni2+ ROS Sensor Protein — Three-State MD Simulation Analysis
Abstract
Initial release accompanying manuscript submission. Three-state MD analysis (Apo/Ni²⁺/Ni³⁺) of a designed Ni²⁺ ROS sensor protein (108 aa). Simulations: OpenMM 8.4, AMBER ff14SB, 50 ns per state. Analysis: RMSD, RMSF, PCA, SASA, Rg, contact maps.
Fields of Study & Subjects
Protein Structure and Dynamics
Advanced Fluorescence Microscopy Techniques
Molecular Sensors and Ion Detection
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 26 February 2026
- Language
- EN