AD	Alzheimer’s disease
DFT	density functional theory
EVB	empirical valence bond
FAD	flavin adenin dinucleotide
FEP	free energy perturbation
LRF	local reaction field
MAO	monoamine oxidase
MM-GBSA	molecular mechanics-generalized Born and surface area
PD	Parkinson’s disease
QM	quantum mechanics
QM/MM	quantum mechanics/molecular mechanics
RAS	rasagiline
SEL	selegiline
US	umbrella sampling