Jieshan Qiu

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Currently, Chemoinformatic methods are used to perform the prediction for FBPase inhibitory activity. A genetic algorithm-random forest coupled method (GA-RF) was proposed to predict fructose 1,6-bisphosphatase (FBPase) inhibitors to treat type 2 diabetes mellitus using the Mold(2) molecular descriptors. A data set of 126 oxazole and thiazole analogs was(More)
Mitogen-activated protein kinase-activated protein kinase 2 (MK-2) has been identified as a drug target for the treatment of inflammatory diseases. Currently, a series of thiourea analogs as potent MK-2 inhibitors were studied using comprehensive computational methods by 3D-QSAR, molecular docking and molecular dynamics simulations for a further improvement(More)
Intermolecular dihydrogen bond O-H···H-Ge in the electronically excited state of the dihydrogen-bonded phenol-triethylgermanium (TEGH) complex was studied theoretically using time-dependent density functional theory. Analysis of the frontier molecular orbitals revealed a locally excited S(1) state in which only the phenol moiety is electronically excited.(More)
Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H 2 molecule on the classical and nonclassical fullerenes C x (x=58, 59, 60, 62) with seven-, eight-, and nine-membered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals(More)
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