Research Article
To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations
Table 1
MM-GBSA binding energies with standard deviation of chiglitazar bound to PPARα, PPARβ, and PPARγ receptors.
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: MM-GBSA binding energy (complex-receptor-ligand). : relative binding energy with reference to an active complex. ΔVDW: change of van der Waals energy (VDW+- stacking+self-contact correction) in gas phase upon complex formation. ΔGBELE: change of electrostatic interactions (GB/generalized born electrostatic solvation energy+ELE/Coulomb energy+hydrogen bonding) upon complex formation. Change of lipophilic term (lipophilic energy) upon complex formation. | ||||||||||||||||||||||||||||||||||||||||||||