DNA	Deoxyribonucleic acid
ssDNA	Single-stranded DNA
dsDNA	Double-stranded DNA
DFT	Density functional theory
NEGF	Non-equilibrium Green’s functions
QM/MM	Quantum mechanics/molecular mechanics
MD	Molecular dynamics
NPT	Isothermal-isobaric ensemble
NVT	Canonical ensemble
SPC	Simple point-charge
PBC	Periodic boundary conditions
RMSD	Root mean square deviation
SD	Standard deviation