2004-08--2009-12 Ph.D.: Texas A&M University, Texas, USA
2003-08--2004-05 Master's: College of William & Mary, Virginia, USA
1999-09--2003-06 Graduate: Nanjing University, School of Chemistry and Chemical Engineering
1995-09--1999-06 Bachelor's: Nanjing University, School of Chemistry and Chemical Engineering
2020-10~Present - Shanghai Institute of Materia Medica, CAS - Researcher
2011-10~2020-10 - Shanghai Institute of Materia Medica, CAS - Associate Researcher
2010-01~2011-09 - Peking University, College of Chemistry and Molecular Engineering - Postdoctoral
Research
Development and application of computational simulation methods for drug target protein structure refinement Research on new methods for functional conformational changes of target proteins and their impact on binding sites Determination of dynamic binding paths of target protein-drug molecules and prediction of potential binding sites Development and application of computational methods for target protein-drug molecule binding affinity Research on complex biochemical reactions in biological systems
In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease, Muya Xiong, Tianqing Nie, Qiang Shao, Minjun Li, Haixia Su, Yechun Xu, 2022
Identification of Cysteine 270 as a Novel Site for Allosteric Modulators of SARS-CoV-2 Papain-Like Protease, Hangchen Hu, Qian Wang, Haixia Su, Qiang Shao, Wenfeng Zhao, Guofeng Chen, Minjun Li, Yechun Xu, 2022
Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease, Haixia Su, Sheng Yao, Wenfeng Zhao, Yuming Zhang, Jia Liu, Qiang Shao, Qingxing Wang, Minjun Li, Hang Xie, Weijuan Shang, Changqiang Ke, Lu Feng, Xiangrui Jiang, Jingshan Shen, Gengfu Xiao, Hualiang Jiang, Leike Zhang, Yang Ye, Yechun Xu, 2021
What coronavirus3C‐like protease tellsus: From structure, substrate selectivity, to inhibitor design, Muya Xiong, Haixia Su, Wenfeng Zhao, Hang Xie, Qiang Shao, Yechun Xu, 2021
Structural basis for chemokine recognition and receptor activation of chemokine receptor CCR5, Hui Zhang, Kun Chen, Qiuxiang Tan, Qiang Shao, Shuo Han, Chenhui Zhang, Cuiying Yi, Xiaojing Chu, Ya Zhu, Yechun Xu, Qiang Zhao, Beili Wu, 2021
Ligand binding effects on the activation of EGFR extracellular domain, Qiang Shao, Weiliang Zhu, 2019
Nonnative Contact Effects in Protein Folding, Qiang Shao, Weiliang Zhu, 2019
Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure, Qiang Shao, Weiliang Zhu, 2019
Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein−Ligand Complex, Qiang Shao, Weiliang Zhu, 2019
Assessing AMBER force fields for protein folding in an implicit solvent, Qiang Shao, Weiliang Zhu, 2018
The effects of implicit modeling of nonpolar solvation on protein folding simulation, Qiang Shao, Weiliang Zhu, 2018
Effective conformational sampling in explicit solvent with Gaussian biased accelerated molecular dynamics, Qiang Shao, Weiliang Zhu, 2017
How well can implicit solvent simulations explore folding pathways? A quantitative analysis of α-helix bundle proteins, Qiang Shao, Weiliang Zhu, 2017
Determining protein folding pathway and associated energetics through partitioned integrated-tempering-sampling simulation, Qiang Shao, Jiye Shi, Weiliang Zhu, 2017
Energetics and structural characterization of the ‘‘DFG-flip’’ conformational transition of B-RAF kinase: A SITS molecular dynamics study, Qiang Shao, Zhijian Xu, Jinan Wang, Jiye Shi, Weiliang Zhu, 2017
Enhanced conformational sampling technique provides an energy landscape view of large-scale protein conformational transitions, Qiang Shao, 2016
The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: A microscopic view, Yuqi Yu, Jinan Wang, Qiang Shao, Jiye Shi, Weiliang Zhu, 2016
Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters, Jinan Wang, Qiang Shao, Benjamin Crossins, Jiye Shi, Kaixian Chen, Weiliang Zhu, 2016
Structural basis for DNA recognition by STAT6, Jing Li, Jose Pindado Rodriguez, Fengfeng Niu, Mengchen Pu, Jinan Wang, Li-Wei Hung, Qiang Shao, Yanping Zhu, Wei Ding, Yanqing Liu, Yurong Da, Zhi Yao, Jie Yang, Yongfang Zhao, Gong-Hong Wei, Genhong Cheng, Zhi-Jie Liu, Songying Ouyang, 2016
From thermodynamics to kinetics: enhanced sampling of rare events, Yang Lijiang, Liu Chengwen, Shao Qiang, Zhang Jun, Gao Yi Qin, 2015
Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir, Yu Yuqi, Wang Jinan, Shao Qiang, Shi Jiye, Zhu Weiliang, 2015
Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation, Yu Yuqi, Wang Jinan, Shao Qiang, Shi Jiye, Zhu Weiliang, 2015
Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters, Wang Jinan, Shao Qiang, Crossins Benjamin, Shi Jiye, Chen Kaixian, Zhu Weiliang, 2015
Folding or misfolding: The choice of β-hairpin, Shao Qiang, 2015
Important roles of hydrophobic interactions in folding and charge interactions in misfolding of α-helix bundle protein, Shao Qiang, 2015
Force fields and scoring functions for carbohydrate simulation, Xiong Xiuming, Chen Zhaoqiang, Cossins Benjamin, Xu Zhijian, Shao Qiang, Ding K., Zhu Weiliang, Shi Jiye, 2015
Exploring transition pathway and free energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics, Wang Jinan, Shao Qiang, Xu Zhijian, Liu Yingtao, Yang Zhuo, Cossins Benjamin, Jiang Hualiang, Chen Kaixian, Shi Jiye, Zhu Weiliang, 2014
Mapping central α-helix linker mediated conformational transition pathway of calmodulin via simple computational approach, Wang Jinan, Peng Shaoliang, Cossins Benjamin, Liao Xiangke, Chen Kaixian, Shao Qiang, Zhu X, Shi Jiye, Zhu Weiliang, 2014
On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study, Shao Qiang, Wang Jinan, Zhu Weiliang, 2014
Probing sequence dependence of folding pathway of α-helix bundle proteins through free energy landscape analysis, Shao Qiang, 2014
Methanol concentration dependent protein denaturing ability of guanidinium/methanol mixed solution, Shao Qiang, 2014
The addition of 2,2,2-trifluoroethanol prevents the aggregation of guanidinium around protein and impairs its denaturation ability: A molecular dynamics simulation study, Shao Qiang, 2014
The universality of β-hairpin misfolding indicated by molecular dynamics simulations, Shao Qiang, Wang Jinan, Shi Jiye, Zhu Weiliang, 2013
Molecular dynamics simulation indicating cold denaturation of β-hairpins, Shao Qiang, Shi Jiye, Zhu Weiliang, 2013
The stabilization effect of dielectric constant and acidic amino acids on arginine-arginine (Arg-Arg) pairings: Database survey and computational studies, Zhang Zhengyan, Xu Zhijian, Yang Zhuo, Liu Yingtao, Wang Jinan, Shao Qiang, Li Shujin, Lu Yunxiang, Zhu Weiliang, 2013
Area of Focus
Drug Design | Computational Chemistry | Pharmacophore | Molecular Modeling | Adme/T | Toxicity Prediction | Target Fishing | Big Data | Ligand-Based | Data Fusion
Area of Focus
Natural Drugs | Active Ingredients | Structure-Activity Relationship | Drug Delivery | Synthesis Methodology | Active Molecules | Computer-Aided Design | Drug Design | Mechanism Research | Computational Chemistry
