(S)-BMS-200	S-enantiomer of BMS-200
(R)-BMS-200	R-enantiomer of BMS-200
(MOD)-BMS-200	replacing the hydroxyl of (S)-BMS-200 with carbonyl
S system	PD-L1 dimer/(S)-BMS-200
R system	PD-L1 dimer/(R)-BMS-200
MOD system	PD-L1 dimer/(MOD)-BMS-200
PD-L1	programmed cell death ligand-1
PD-1	programmed cell death-1
mAbs	monoclonal antibodies
MW	molecular weight
BMS	Bristol–Myers Squibb
PDB	Protein Data Bank
MD	molecular dynamics
MM-PBSA	molecular mechanics–Poisson Bolzmann surface area
APD-L1	PD-L1 chain A
BPD-L1	PD-L1 chain B
FEL	free energy landscape
PPI	protein–protein interaction
H bond	hydrogen bond
GAFF	general Amber force field
PME	particle mesh Ewald
Egas	gas-phase energy
Gsol	solvation-free energy
Evdw	van der Waals energy
Eele	electrostatic energy
EPB	polar solvation energy
ESA	nonpolar solvation energy
ΔS	entropy change
VMD	visual molecular dynamics
PCA	principal component analysis
RMSD	root mean square deviation
PLIP	Protein–Ligand Interaction Profiler
RMSF	root mean square fluctuation
PC	principal component