TABLE 1.

A compilation of the MD-based studies that have been reported in this review article.

Receptor(s)	Ligand(s)	Force field	Simulation technique	Aggregate simulation length	References
MOP	TRV-130, Morphine, Ligand-free	CHARMM36, CGenFF	Unbiased MD	53.25 μs	Schneider et al., 2016
MOP	TRV-130, Morphine	CHARMM36, CGenFF	Adaptive sampling MD	460 μs	Kapoor et al., 2017
MOP	TRV-130, BU72, Naltrexone, β-FNA, Ligand-free	CHARMM36, CGenFF	Unbiased MD	1.5 μs	Cheng et al., 2018
MOP	BMS-986122, (R)-Methadone, Buprenorphine, Ligand-free	AMBER03, Stockholm, GAFF	Unbiased MD	5.2 μs	Bartuzi et al., 2019
MOP, KOP	Morphine, Levallorphan, JDTic, Ligand-free	CHARMM36, CGenFF	Unbiased MD	12.5 μs	Yuan et al., 2015
KOP	5′-GNTI, 6′-GNTI, Ligand-free	CHARMM36, CGenFF	Unbiased MD	1.9 μs	Cheng et al., 2016
KOP	MP1104, JDTic, Ligand-free	AMBER ff14SB, LIPID11, GAFF	Gaussian accelerated MD	12 μs	An et al., 2018
NOP	Cebranopadol, C24, Ligand-free	AMBER ff99SB	Unbiased MD	3 μs	Della Longa and Arcovito, 2019
DOP	BMS-986187, SNC-80	CHARMM36, CGenFF	Metadynamics	3.6 μs	Shang et al., 2016
CB1	THC, THCV, Taranabant, Ligand-free	CHARMM36, CGenFF	Unbiased MD	8 μs	Jung et al., 2018
CB1	CP 55,940, GAT228	CHARMM36, CGenFF	MetaDynamics	–	Saleh et al., 2018
OX2	Suvorexant	AMBER ff98SB, GAFF, Lipid 14	Unbiased MD	400 ns	Bai et al., 2018
OX2	Suvorexant, Nag26, Orexin-A, Ligand-free	AMBER 99sb-ildn, Slipids, GAFF, OPSL-AA	Unbiased MD	36 μs	Karhu et al., 2019
D3R	PF-4363467	CHARMM36, GAAMP	Adaptive sampling MD	680 μs	Ferruz et al., 2018
D2R, D3R	SB269652	CHARMM36, GAAMP	Adaptive sampling MD	76.5 μs	Verma et al., 2018
D3R	LS-3-134, 4 derivatives	AMBER ff14SB, GAFF	Unbiased MD	4.5 μs	Hayatshahi et al., 2018
mGluR1	FITM	CHARMM27, CGenFF	Unbiased MD, Adaptive biasing force	150 ns, 360 ns	Bai and Yao, 2016
mGluR5	Mavoglurant, Dipraglurant, Basimglurant, STX107, MPEP, Fenobam, 51D, 51E	AMBER ff14SB, Lipid14, GAFF	Unbiased MD	800 ns	Fu et al., 2018