Li Rao

发表

Prediction of the thermal decomposition of organic peroxides by validated QSPR models.

P. Rotureau, G. Fayet, C. Adamo, 2014, Journal of hazardous materials.

Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors.

Lingling Feng, Yanliang Ren, Jian Wan, 2019, Bioorganic & medicinal chemistry.

Discovery of novel allosteric site and covalent inhibitors of FBPase with potent hypoglycemic effects.

Lingling Feng, Yanliang Ren, Jian Wan, 2019, European journal of medicinal chemistry.

Conformation Search Across Multiple-Level Potential-Energy Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures.

Jian Wan, Li Rao, Yanliang Ren, 2019, Journal of chemical theory and computation.

N-Acylamino Saccharin as an Emerging Cysteine-Directed Covalent Warhead and Its Application in the Identification of Novel FBPase Inhibitors toward Glucose Reduction.

Yanliang Ren, Jian Wan, Chen Su, 2022, Journal of medicinal chemistry.

Structure-Based Rational Design of Novel Inhibitors Against Fructose-1,6-Bisphosphate Aldolase from Candida albicans

Lingling Feng, Yanliang Ren, Jian Wan, 2017, J. Chem. Inf. Model..

Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

C. Adamo, Xin Xu, Li Rao, 2016 .

In silico screening of a novel scaffold for fructose-1,6-bisphosatase (FBPase) inhibitors.

Lingling Feng, Yanliang Ren, Jian Wan, 2019, Journal of molecular graphics & modelling.

Ratiometric Fluorescent Probe for Monitoring Endogenous Methylglyoxal in Living Cells and Diabetic Blood Samples.

M. Xian, Hongyan Sun, Tingjuan Gao, 2019, Analytical chemistry.

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions.

Yijing Yan, Xin Xu, G. Fu, 2009, Journal of chemical theory and computation.

THEORETICAL STUDY OF GLYCINE CONFORMERS

Yijing Yan, Xin Xu, Li Rao, 2008 .

Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.

Yanliang Ren, Jian Wan, Chen Su, 2022, Journal of medicinal chemistry.

Copper-amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling.

I. Ciofini, C. Adamo, C. Amatore, 2014, Physical chemistry chemical physics : PCCP.

New techniques and strategies in drug discovery

Guan Wang, Zhen Zhang, Jing Guo, 2020, Chinese Chemical Letters.

Nonfitting protein–ligand interaction scoring function based on first‐principles theoretical chemistry methods: Development and application on kinase inhibitors

Li Feng, Li Rao, Wenping Guo, 2013, J. Comput. Chem..

Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation

Kai Liu, Rongrong Song, Li Rao, 2020, J. Chem. Inf. Model..

Electronic properties and desolvation penalties of metal ions plus protein electrostatics dictate the metal binding affinity and selectivity in the copper efflux regulator.

Q. Cui, Li Rao, Xin Xu, 2010, Journal of the American Chemical Society.

Synthesis and biological evaluation of novel inhibitors against 1,3,8-trihydroxynaphthalene reductase from Magnaporthe grisea.

Lingling Feng, Yanliang Ren, Jian Wan, 2016, Bioorganic & medicinal chemistry.

Density functional theory study of 1:1 glycine-water complexes in the gas phase and in solution

Yijing Yan, Xin Xu, Li Rao, 2010 .

Cov_DOX: A Method for Structure Prediction of Covalent Protein-Ligand Bindings.

Yanliang Ren, Jian Wan, Li Rao, 2022, Journal of medicinal chemistry.

DOX: A new computational protocol for accurate prediction of the protein–ligand binding structures

Yongjian Li, Xin Xu, Bo Chi, 2016, J. Comput. Chem..

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction

Yanliang Ren, Jian Wan, Li Rao, 2023, J. Chem. Inf. Model..

DOX: A new computational protocol for accurate prediction of the protein–ligand binding structures

Yanliang Ren, Jian Wan, Bo Chi, 2016, J. Comput. Chem..

Identification of the new covalent allosteric binding site of FBPase with disulfiram derivatives toward glucose reduction.

Lingling Feng, Yanliang Ren, Jian Wan, 2020, Journal of medicinal chemistry.