MD	Molecular dynamic
US	Umbrella sampling
PPI	Protein–Protein interactions
RMSD	Root mean square deviation
PMF	Potential of mean force
Coul-SR	Coulombic potential short-range
LJ-SR	Lennard–Jones potential short-range
PCA	Principal component analysis
H-bond	Hydrogen bond
ns	Nanosecond
µs	Microsecond
nm	Nanometer
ps	Picosecond
nM	Nanomolar
µM	Micromolar
NVT	Constant number of atoms, volume, and temperature
NPT	Constant number of atoms, pressure, and temperature