Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

Zhe Li, Xin Li, Yi-You Huang, +14

Proceedings of the National Academy of Sciences

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

Zhe Li, Xin Li, Yi‐You Huang, +14

Free EnergyTranslational MedicineVirtual ScreeningBiochemistryDrug Library +11

Free energy perturbation (FEP)-guided scaffold hopping

Deyan Wu, Xuehua Zheng, Runduo Liu, +4

Acta Pharmaceutica Sinica B

Materials ScienceScaffold HoppingEngineeringNanomaterialsNanotechnology +2

Computer simulation and design of DNA-nanoprobe for fluorescence imaging DNA repair enzyme in living cells

Tian Cheng, Guangzhong Liang, Chunyi Wang, +8

Biosensors and Bioelectronics

Dna NanotechnologyEngineeringBiomedical DiagnosticsNanobiotechnologyNatural Sciences +11

Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects

Mengxing Huang, Yi‐Jing Tian, Chuan Han, +8

Journal of Medicinal Chemistry

Design of a selective and water-soluble fluorescent probe targeting Tau fibrils for intracellular and in vivo imaging

Liang Ji, Xinguang Zhou, Runduo Liu, +7

Sensors and Actuators B Chemical

Vivo ImagingTissue ImagingEngineeringWater-soluble Fluorescent ProbeIn Vivo System +8

Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound

Lin Cheng, Zhuang Miao, Sicen Liu, +15

Nature Communications

An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations

Yishui Li, Runduo Liu, Jie Liu, +3

Journal of Chemical Information and Modeling

Molecular BiologyComputational ChemistryChemical BiologyEnergy MinimizationMolecular Design +16

Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19

Zhe Li, Chengkun Wu, Yishui Li, +9

The International Journal of High Performance Computing Applications

Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations

Yufen Yao, Runduo Liu, Wenchao Li, +4

Journal of Chemical Theory and Computation