Qiantaoa Wang

发表

An optimized charge penetration model for use with the AMOEBA force field.

Joshua A. Rackers, Pengyu Y. Ren, J. Ponder, 2016, Physical chemistry chemical physics : PCCP.

United polarizable multipole water model for molecular mechanics simulation.

Pengyu Y. Ren, V. Pande, Lee‐Ping Wang, 2015, The Journal of chemical physics.

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Nohad Gresh, Jean-Philip Piquemal, Jay W. Ponder, 2015, Journal of chemical theory and computation.

Capturing Many-Body Interactions with Classical Dipole Induction Models

Pengyu Y. Ren, C. Liu, J. Piquemal, 2017, Journal of chemical theory and computation.

General van der Waals potential for common organic molecules.

Pengyu Y. Ren, Qiantaoa Wang, R. Qi, 2016, Bioorganic & medicinal chemistry.

Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis

Pengyu Y. Ren, K. Dalby, Qiantaoa Wang, 2015, Front. Mol. Biosci..

Accounting for non-optimal interactions in molecular recognition: a study of ion-π complexes using a QM/MM model with a dipole-polarisable MM region.

R. Bryce, Qiantaoa Wang, 2011, Physical chemistry chemical physics : PCCP.

A novel immunoliposome mediated by CD123 antibody targeting to acute myeloid leukemia cells.

Qiantaoa Wang, S. Mao, Hui Li, 2017, International journal of pharmaceutics.

[Cp*RhIII ]/Ionic Liquid as a Highly Efficient and Recyclable Catalytic Medium for C-H Amidation.

Q. Ma, Yong Wu, Xinling Yu, 2018, ChemSusChem.

1,2,3-Triazole-assisted C–H amidation by cobalt(III) catalysis

Q. Ma, Li Hai, Yong Wu, 2017 .

The Molecular Mechanism of Eukaryotic Elongation Factor 2 Kinase Activation*

Pengyu Y. Ren, J. Brodbelt, K. Dalby, 2014, The Journal of Biological Chemistry.

Alpha-asarone improves cognitive function of aged rats by alleviating neuronal excitotoxicity via GABAA receptors

Di Zhang, Qiantaoa Wang, Xiaofeng Gao, 2019, Neuropharmacology.

Discovery of a potent inhibitor of MELK that inhibits expression of the anti-apoptotic protein Mcl-1 and TNBC cell growth.

Pengyu Y. Ren, K. Dalby, C. Bartholomeusz, 2017, Bioorganic & medicinal chemistry.

Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate

Pengyu Y. Ren, J. Ponder, Changsheng Zhang, 2015, Journal of chemical theory and computation.

Novel cyclodextrin-modified h-BN@Pd(II) nanomaterial: An efficient and recoverable catalyst for ligand-free C-C cross-coupling reactions in water

Li Hai, Yong Wu, Qiantaoa Wang, 2017 .

An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions.

M. Vincent, I. H. Hillier, R. Bryce, 2010, Journal of molecular graphics & modelling.

Synthesis of aminoisoquinolines via Rh-catalyzed [4 + 2] annulation of benzamidamides with vinylene carbonate

Yingjian Luo, Yong Wu, Qiantaoa Wang, 2021 .

Palladium-catalyzed direct C–H ethoxycarbonylation of 2-aryl-1,2,3-triazoles and efficient synthesis of suvorexant

Li Hai, Yong Wu, Qiantaoa Wang, 2018 .

Rhodium‐Catalyzed ortho‐Cyanation of 2‐Aryl‐1,2,3‐triazole: An Alternative Approach to Suvorexant

Yong Wu, Qiantaoa Wang, Yang Zheng, 2018 .

Synthesis of isatins by the palladium-catalyzed intramolecular acylation of unactivated aryl C(sp2)–H bonds

Li Hai, Yong Wu, Xinling Yu, 2015 .

Synthesis and biological evaluation of pyrido[2,3-d]pyrimidine-2,4-dione derivatives as eEF-2K inhibitors.

Pengyu Y. Ren, K. Dalby, E. Anslyn, 2014, Bioorganic & medicinal chemistry.

Synthesis of indoles and quinazolines via additive-controlled selective C-H activation/annulation of N-arylamidines and sulfoxonium ylides.

Li Hai, Yong Wu, Qiantaoa Wang, 2019, Chemical communications.

3-Silaazetidine: An Unexplored yet Versatile Organosilane Species for Ring Expansion toward Silaazacycles.

Wanshu Wang, Qiantaoa Wang, Lu Gao, 2021, Journal of the American Chemical Society.

Group 9 [Cp*MIII] complex-catalyzed C–H olefination of arenes in water at room temperature: a study on the catalytic activity

Yong Wu, Xinling Yu, Qiantaoa Wang, 2019, Organic Chemistry Frontiers.

Practical Synthesis of Benzimidazo[1,2-a]quinolines via Rh(III)-Catalyzed C-H Activation Cascade Reaction from Imidamides and Anthranils.

Yong Wu, Qiantaoa Wang, Guo-Bo Li, 2019, Organic letters.

Water-mediated C-H activation of arenes with secure carbene precursors: the reaction and its application.

Yong Wu, Qiantaoa Wang, Li Guo, 2019, Chemical communications.

Iridium-Catalyzed B-H Bond Insertion Reactions Using Sulfoxonium Ylides as Carbene Precursors toward α-Boryl Carbonyls.

Yingjian Luo, Hua He, Yong Wu, 2019, Organic letters.

Visible light photoredox catalyzed thiophosphate synthesis using methylene blue as a promoter

Li Hai, Yong Wu, Qiantaoa Wang, 2018 .

Reactions of Disulfides with Silyl Phosphites to Generate Thiophosphates Under Neat Conditions.

H. Zhang, Li Hai, Yong Wu, 2018, ChemSusChem.

Reversible Covalent Inhibition of eEF‐2K by Carbonitriles

Pengyu Y. Ren, T. Kaoud, Chunli Yan, 2014, Chembiochem : a European journal of chemical biology.

Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase.

Yubing Si, Peifeng Su, Binju Wang, 2022, Journal of chemical theory and computation.

A stabilized retro-inverso peptide ligand of transferrin receptor for enhanced liposome-based hepatocellular carcinoma-targeted drug delivery.

Man Li, Qiantaoa Wang, Qin He, 2019, Acta biomaterialia.

The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors.

Yongxiang Zheng, Qiantaoa Wang, P. Fong, 2020, Physical chemistry chemical physics : PCCP.

Filling the Gap in Understanding the Mechanism of GABAAR and Propofol Using Computational Approaches

Di Zhang, Xinghang Yuan, Shengjun Mao, 2021, J. Chem. Inf. Model..

Anti-CD123 antibody-modified niosomes for targeted delivery of daunorubicin against acute myeloid leukemia

Chen Chen, Qiantaoa Wang, S. Mao, 2017, Drug delivery.

Importance of Three-Body Problems and Protein-Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations

Jiabin Zhang, Qiantaoa Wang, Wenqing Li, 2022, J. Chem. Inf. Model..

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

Jean-Philip Piquemal, Kevin N. Dalby, Stephen D. Fried, 2014, The journal of physical chemistry. B.

Calculation of Transport Parameters Using ab initio and AMOEBA Polarizable Force Field Methods.

Jun Li, Qiantaoa Wang, Jianyi Ma, 2021, The journal of physical chemistry. A.

GLUT1‐mediated venlafaxine‐thiamine disulfide system‐glucose conjugates with “lock‐in” function for central nervous system delivery

Li Hai, Yong Wu, Qiantaoa Wang, 2018, Chemical biology & drug design.

Synthesis, antiepileptic effects, and structure-activity relationships of α-asarone derivatives: In vitro and in vivo neuroprotective effect of selected derivatives.

Qiantaoa Wang, Di Zhang, Shengjun Mao, 2021, Bioorganic chemistry.

Graphene oxide mediated thiolation of indoles in water: a green and sustainable approach to synthesize 3-sulfenylindoles

Yingjian Luo, Yong Wu, Qiantaoa Wang, 2019, Organic Chemistry Frontiers.

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles

Nohad Gresh, Jean-Philip Piquemal, Qiantao Wang, 2016, J. Comput. Chem..

Estimating and modeling charge transfer from the SAPT induction energy

Qiantao Wang, Shi Deng, Pengyu Ren, 2017, J. Comput. Chem..

Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein-Protein Interaction

Qiantaoa Wang, Yadi Xu, Li Guo, 2023, J. Chem. Inf. Model..

The development of an Amber-compatible organosilane force field for drug-like small molecules.

Zhen‐Jun Song, Qiantaoa Wang, Xue Dong, 2021, Physical chemistry chemical physics : PCCP.

General Charge Transfer Dipole Model for AMOEBA-Like Force Fields.

Dingguo Xu, Qiantaoa Wang, Jianyi Ma, 2023, Journal of chemical theory and computation.

Alpha-asarone Improves Cognitive Function of APP/PS1 Mice and Reducing Aβ42, P-tau and Neuroinflammation, and Promoting Neuron Survival in the Hippocampus

Yongxiang Zheng, Qiantaoa Wang, Hui Li, 2021, Neuroscience.

Identification and Validation of Novel PERK Inhibitors

Jihyun Park, Qiantao Wang, Ashwini K. Devkota, 2014, J. Chem. Inf. Model..

Improved Hydrogen Bonding at the NDDO-Type Semiempirical Quantum Mechanical/Molecular Mechanical Interface.

R. Bryce, Qiantaoa Wang, 2009, Journal of chemical theory and computation.

Preparation and Characterization of GLUT1-mediated Novel Brain Targeting Magnetic Nanoparticles

Li Hai, Yong Wu, Qiantaoa Wang, 2018, Letters in Drug Design & Discovery.

An Efficient Method for Sulfonylation of Amines, Alcohols and Phenols with N-Fluorobenzenesulfonimide Under Mild Conditions

Xinling Yu, Qiantaoa Wang, Li-Xia Jing, 2018, Chemical Research in Chinese Universities.

United polarizable multipole water model for molecular mechanics simulation.

Pengyu Y. Ren, V. Pande, Lee‐Ping Wang, 2015, The Journal of chemical physics.

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field

Wei Yang, Jayvee R. Abella, Pengyu Ren, 2014, Journal of chemical theory and computation.