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Qiantao Wang - Publications

Affiliations: 
2012-2015 Chemical Biology and Medicinal Chemistry University of Texas at Austin, Austin, Texas, U.S.A. 
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12/60 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Xu Y, Guo X, Yan D, Dang X, Guo L, Jia T, Wang Q. Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein-Protein Interaction. Journal of Chemical Information and Modeling. PMID 37226724 DOI: 10.1021/acs.jcim.3c00310  0.304
2020 Chen Y, Zheng Y, Fong P, Mao S, Wang Q. The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors. Physical Chemistry Chemical Physics : Pccp. PMID 32328599 DOI: 10.1039/D0Cp00831A  0.349
2017 Edupuganti R, Taliaferro JM, Wang Q, Xie X, Cho EJ, Vidhu F, Ren P, Anslyn EV, Bartholomeusz C, Dalby KN. Discovery of a potent inhibitor of MELK that inhibits expression of the anti-apoptotic protein Mcl-1 and TNBC cell growth. Bioorganic & Medicinal Chemistry. PMID 28351607 DOI: 10.1016/J.Bmc.2017.03.018  0.762
2016 Kaoud TS, Johnson WH, Ebelt ND, Piserchio A, Warthaka M, Cano M, Sammons R, Wang Q, Ren P, Ghose R, Dalby KN. Abstract 3771: Discovery of a covalent inhibitor of ERK docking-interactions that inhibits A375 melanoma cells proliferation Cancer Research. 76: 3771-3771. DOI: 10.1158/1538-7445.Am2016-3771  0.736
2015 Wang Q, Edupuganti R, Tavares CD, Dalby KN, Ren P. Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis. Frontiers in Molecular Biosciences. 2: 9. PMID 25988177 DOI: 10.3389/Fmolb.2015.00009  0.76
2014 Devkota AK, Edupuganti R, Yan C, Shi Y, Jose J, Wang Q, Kaoud TS, Cho EJ, Ren P, Dalby KN. Reversible covalent inhibition of eEF-2K by carbonitriles. Chembiochem : a European Journal of Chemical Biology. 15: 2435-42. PMID 25224652 DOI: 10.1002/Cbic.201402321  0.78
2014 Edupuganti R, Wang Q, Tavares CD, Chitjian CA, Bachman JL, Ren P, Anslyn EV, Dalby KN. Synthesis and biological evaluation of pyrido[2,3-d]pyrimidine-2,4-dione derivatives as eEF-2K inhibitors. Bioorganic & Medicinal Chemistry. 22: 4910-6. PMID 25047940 DOI: 10.1016/J.Bmc.2014.06.050  0.682
2014 Tavares CD, Ferguson SB, Giles DH, Wang Q, Wellmann RM, O'Brien JP, Warthaka M, Brodbelt JS, Ren P, Dalby KN. The molecular mechanism of eukaryotic elongation factor 2 kinase activation. The Journal of Biological Chemistry. 289: 23901-16. PMID 25012662 DOI: 10.1074/Jbc.M114.577148  0.683
2014 Wang Q, Park J, Devkota AK, Cho EJ, Dalby KN, Ren P. Identification and validation of novel PERK inhibitors. Journal of Chemical Information and Modeling. 54: 1467-75. PMID 24745945 DOI: 10.1021/Ci500114R  0.766
2014 Mu X, Wang Q, Wang LP, Fried SD, Piquemal JP, Dalby KN, Ren P. Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field. The Journal of Physical Chemistry. B. 118: 6456-65. PMID 24484473 DOI: 10.1021/Jp411671A  0.538
2014 Park J, Wang Q, Kaoud TS, Tavares CDJ, Edupuganti R, Ren P, Dalby KN. Abstract 513: Investigating stress-response pathways in pancreatic cancer cells using novel PERK inhibitors Cancer Research. 74: 513-513. DOI: 10.1158/1538-7445.Am2014-513  0.758
2013 Park J, Wang Q, Ren P, Dalby KN. Abstract 4542: Towards the identification of PKR-like endoplasmic reticulum kinase (PERK) inhibitors. Cancer Research. 73: 4542-4542. DOI: 10.1158/1538-7445.Am2013-4542  0.615
Low-probability matches (unlikely to be authored by this person)
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation. 11: 2609-2618. PMID 26413036 DOI: 10.1021/Acs.Jctc.5B00267  0.285
2015 Zhang C, Lu C, Wang Q, Ponder JW, Ren P. Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate. Journal of Chemical Theory and Computation. 11: 5326-39. PMID 26574325 DOI: 10.1021/Acs.Jctc.5B00562  0.274
2016 Rackers JA, Wang Q, Liu C, Piquemal JP, Ren P, Ponder JW. An optimized charge penetration model for use with the AMOEBA force field. Physical Chemistry Chemical Physics : Pccp. PMID 27901142 DOI: 10.1039/C6Cp06017J  0.269
2015 Qi R, Wang LP, Wang Q, Pande VS, Ren P. United polarizable multipole water model for molecular mechanics simulation. The Journal of Chemical Physics. 143: 014504. PMID 26156485 DOI: 10.1063/1.4923338  0.266
2017 Liu C, Qi R, Wang Q, Piquemal JP, Ren P. Capturing Many-body Interactions with Classical Dipole Induction Models. Journal of Chemical Theory and Computation. PMID 28482664 DOI: 10.1021/Acs.Jctc.7B00225  0.259
2016 Qi R, Wang Q, Ren P. General van der Waals potential for common organic molecules. Bioorganic & Medicinal Chemistry. PMID 27519463 DOI: 10.1016/J.Bmc.2016.07.062  0.257
2014 Abella JR, Cheng SY, Wang Q, Yang W, Ren P. Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field. Journal of Chemical Theory and Computation. 10: 2792-2801. PMID 25018674 DOI: 10.1021/Ct500202Q  0.249
2016 Narth C, Lagardère L, Polack É, Gresh N, Wang Q, Bell DR, Rackers JA, Ponder JW, Ren PY, Piquemal JP. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. Journal of Computational Chemistry. 37: 494-506. PMID 26814845 DOI: 10.1002/Jcc.24257  0.247
2022 Qu X, Dong L, Si Y, Zhao Y, Wang Q, Su P, Wang B. 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. Journal of Chemical Theory and Computation. PMID 35107298 DOI: 10.1021/acs.jctc.1c01005  0.242
2017 Deng S, Wang Q, Ren P. Estimating and modeling charge transfer from the SAPT induction energy. Journal of Computational Chemistry. PMID 28766729 DOI: 10.1002/Jcc.24864  0.241
2017 Wang Y, Liu F, Wang Q, Xiang H, Jin H, Li H, Mao S. A novel immunoliposome mediated by CD123 antibody targeting to acute myeloid leukemia cells. International Journal of Pharmaceutics. PMID 28583331 DOI: 10.1016/J.Ijpharm.2017.06.003  0.229
2022 Li W, Zhang J, Guo L, Wang Q. Importance of Three-Body Problems and Protein-Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. PMID 35084845 DOI: 10.1021/acs.jcim.1c01150  0.226
2017 Liu FR, Jin H, Wang Y, Chen C, Li M, Mao SJ, Wang Q, Li H. Anti-CD123 antibody-modified niosomes for targeted delivery of daunorubicin against acute myeloid leukemia. Drug Delivery. 24: 882-890. PMID 28574300 DOI: 10.1080/10717544.2017.1333170  0.213
2021 Zhang J, Mu K, Yang P, Feng X, Zhang D, Fan X, Wang Q, Mao S. Synthesis, antiepileptic effects, and structure-activity relationships of α-asarone derivatives: In vitro and in vivo neuroprotective effect of selected derivatives. Bioorganic Chemistry. 115: 105179. PMID 34332232 DOI: 10.1016/j.bioorg.2021.105179  0.193
2023 Wang W, Yan D, Cai Y, Xu D, Ma J, Wang Q. General Charge Transfer Dipole Model for AMOEBA-Like Force Fields. Journal of Chemical Theory and Computation. PMID 37125725 DOI: 10.1021/acs.jctc.2c01084  0.154
2011 Wang Q, Bryce RA. 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. Physical Chemistry Chemical Physics : Pccp. 13: 19401-8. PMID 21960295 DOI: 10.1039/c1cp21944h  0.138
2021 Yuan X, Zhang D, Mao S, Wang Q. Filling the Gap in Understanding the Mechanism of GABAR and Propofol Using Computational Approaches. Journal of Chemical Information and Modeling. PMID 33823589 DOI: 10.1021/acs.jcim.0c01290  0.132
2019 Lai R, Wu X, Lv S, Zhang C, He M, Chen Y, Wang Q, Hai L, Wu Y. Synthesis of indoles and quinazolines via additive-controlled selective C-H activation/annulation of N-arylamidines and sulfoxonium ylides. Chemical Communications (Cambridge, England). PMID 30865745 DOI: 10.1039/c9cc01146c  0.123
2009 Wang Q, Bryce RA. Improved Hydrogen Bonding at the NDDO-Type Semiempirical Quantum Mechanical/Molecular Mechanical Interface. Journal of Chemical Theory and Computation. 5: 2206-11. PMID 26616606 DOI: 10.1021/ct9002674  0.123
2010 Ramraj A, Raju RK, Wang Q, Hillier IH, Bryce RA, Vincent MA. An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions. Journal of Molecular Graphics & Modelling. 29: 321-5. PMID 20801066 DOI: 10.1016/j.jmgm.2010.07.004  0.122
2015 Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field Journal of Chemical Theory and Computation. 11: 2609-2618. DOI: 10.1021/acs.jctc.5b00267  0.108
2019 Chen Y, Gao X, Liu Q, Zeng L, Zhang K, Mu K, Zhang D, Zou H, Wu N, Ou J, Wang Q, Mao S. Alpha-asarone improves cognitive function of aged rats by alleviating neuronal excitotoxicity via GABAA receptors. Neuropharmacology. 107843. PMID 31704273 DOI: 10.1016/j.neuropharm.2019.107843  0.107
2021 Dong X, Yuan X, Song Z, Wang Q. The development of an Amber-compatible organosilane force field for drug-like small molecules. Physical Chemistry Chemical Physics : Pccp. PMID 34037028 DOI: 10.1039/d1cp01169c  0.104
2018 Tang J, Wang Q, Yu Q, Qiu Y, Mei L, Wan D, Wang X, Li M, He Q. A stabilized retro-inverso peptide ligand of transferrin receptor for enhanced liposome-based hepatocellular carcinoma-targeted drug delivery. Acta Biomaterialia. PMID 30395963 DOI: 10.1016/j.actbio.2018.11.002  0.103
2019 Nie R, Lai R, Lv S, Xu Y, Guo L, Wang Q, Wu Y. Water-mediated C-H activation of arenes with secure carbene precursors: the reaction and its application. Chemical Communications (Cambridge, England). PMID 31482875 DOI: 10.1039/c9cc05804d  0.096
2023 Lin X, Wang W, He B, Li J, Wang Q, Ma J. Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field. Journal of Chemical Theory and Computation. PMID 37272711 DOI: 10.1021/acs.jctc.2c01234  0.095
2019 Lai R, Wu X, Lv S, Zhang C, He M, Chen Y, Wang Q, Hai L, Wu Y. Correction: Synthesis of indoles and quinazolines via additive-controlled selective C-H activation/annulation of N-arylamidines and sulfoxonium ylides. Chemical Communications (Cambridge, England). PMID 31386709 DOI: 10.1039/c9cc90353d  0.094
2019 Hu Y, Wang T, Liu Y, Nie R, Yang N, Wang Q, Li GB, Wu Y. Practical Synthesis of Benzimidazo[1,2-]quinolines via Rh(III)-Catalyzed C-H Activation Cascade Reaction from Imidamides and Anthranils. Organic Letters. PMID 31886675 DOI: 10.1021/Acs.Orglett.9B04256  0.093
2018 Zhang H, Jing L, Zheng Y, Sang R, Zhao Y, Wang Q, Wu Y. Rhodium-Catalyzed ortho -Cyanation of 2-Aryl-1,2,3-triazole: An Alternative Approach to Suvorexant European Journal of Organic Chemistry. 2018: 723-729. DOI: 10.1002/EJOC.201701476  0.087
2018 Zhang Y, Yang Z, Guo L, Li W, Cheng X, Wang X, Wang Q, Hai L, Wu Y. Total synthesis of the isoquinoline alkaloid decumbenine BviaRu(iii)-catalyzed C–H activation Organic Chemistry Frontiers. 5: 1604-1607. DOI: 10.1039/C8QO00193F  0.087
2021 Wang W, Zhou S, Li L, He Y, Dong X, Gao L, Wang Q, Song Z. 3-Silaazetidine: An Unexplored yet Versatile Organosilane Species for Ring Expansion toward Silaazacycles. Journal of the American Chemical Society. PMID 34279908 DOI: 10.1021/jacs.1c04667  0.086
2017 Zhao Y, Zhang L, Peng Y, Yue Q, Hai L, Guo L, Wang Q, Wu Y. GLUT1 -mediated venlafaxine-TDS-glucose conjugates with "lock-in" function for CNS delivery. Chemical Biology & Drug Design. PMID 29063718 DOI: 10.1111/cbdd.13128  0.083
2018 Sang R, Zheng Y, Zhang H, Wu X, Wang Q, Hai L, Wu Y. Palladium-catalyzed direct C–H ethoxycarbonylation of 2-aryl-1,2,3-triazoles and efficient synthesis of suvorexant Organic Chemistry Frontiers. 5: 648-652. DOI: 10.1039/C7QO00945C  0.073
2021 Zhu H, Wang W, Li Z, Ma D, Lin X, Li J, Wang Q, Ma J. Calculation of Transport Parameters Using and AMOEBA Polarizable Force Field Methods. The Journal of Physical Chemistry. A. PMID 34038116 DOI: 10.1021/acs.jpca.1c03028  0.068
2018 Zhang L, Zhao Y, Yue Q, Fu Q, Hai L, Guo L, Wang Q, Wu Y. Preparation and Characterization of GLUT1-mediated Novel Brain Targeting Magnetic Nanoparticles Letters in Drug Design & Discovery. 15: 1308-1313. DOI: 10.2174/1570180815666180322113934  0.065
2017 Yu X, Ma Q, Lv S, Li J, Zhang C, Hai L, Wang Q, Wu Y. 1,2,3-Triazole-assisted C–H amidation by cobalt(iii) catalysis Organic Chemistry Frontiers. 4: 2184-2190. DOI: 10.1039/C7QO00556C  0.063
2018 Zhang H, Zhan Z, Lin Y, Shi Y, Li G, Wang Q, Deng Y, Hai L, Wu Y. Visible light photoredox catalyzed thiophosphate synthesis using methylene blue as a promoter Organic Chemistry Frontiers. 5: 1416-1422. DOI: 10.1039/C7Qo01082F  0.062
2018 Wang G, Wang J, Zhou Z, Wang Q, Wu Q, Jiang X, Santana E. State variable technique islanding detection using time-frequency energy analysis for DFIG wind turbine in microgrid system. Isa Transactions. PMID 30033234 DOI: 10.1016/j.isatra.2018.07.017  0.057
2019 Zhang H, Yang Z, Liu J, Yu X, Wang Q, Wu Y. Group 9 [Cp*MIII] complex-catalyzed C–H olefination of arenes in water at room temperature: a study on the catalytic activity Organic Chemistry Frontiers. 6: 967-971. DOI: 10.1039/C8QO01407H  0.056
2015 Li J, Zheng Y, Yu X, Lv S, Wang Q, Hai L, Wu Y. Synthesis of isatins by the palladium-catalyzed intramolecular acylation of unactivated aryl C(sp2)–H bonds Rsc Advances. 5: 103280-103283. DOI: 10.1039/C5RA23837D  0.053
2021 Zeng L, Zhang D, Liu Q, Zhang J, Mu K, Gao X, Zhang K, Li H, Wang Q, Zheng Y, Mao S. Alpha-asarone Improves Cognitive Function of APP/PS1 Mice and Reducing Aβ P-tau and Neuroinflammation, and Promoting Neuron Survival in the Hippocampus. Neuroscience. PMID 33412244 DOI: 10.1016/j.neuroscience.2020.12.026  0.043
2016 Li J, Zheng Y, Yu X, Lv S, Wang Q, Hai L, Wu Y. ChemInform Abstract: Synthesis of Isatins by the Palladium-Catalyzed Intramolecular Acylation of Unactivated Aryl C(sp2)-H Bonds. Cheminform. 47. DOI: 10.1002/CHIN.201617130  0.041
2017 Ma X, Lv G, Cheng X, Li W, Sang R, Zhang Y, Wang Q, Hai L, Wu Y. Novel cyclodextrin-modified h-BN@Pd(II) nanomaterial: An efficient and recoverable catalyst for ligand-free C-C cross-coupling reactions in water Applied Organometallic Chemistry. 31: e3854. DOI: 10.1002/AOC.3854  0.038
2018 Wu Y, Wang Q, Yu X, Ma Q, Lai R, Lv S, Dai W, Wang X, Zhang C. Cp*Rh(III)/Ionic Liquid as a Highly Efficient and Recyclable Catalytic Media for C-H Amidation. Chemsuschem. PMID 30117298 DOI: 10.1002/cssc.201801287  0.038
2019 Chen M, Luo Y, Zhang C, Guo L, Wang Q, Wu Y. Graphene oxide mediated thiolation of indoles in water: a green and sustainable approach to synthesize 3-sulfenylindoles Organic Chemistry Frontiers. 6: 116-120. DOI: 10.1039/C8QO00726H  0.037
2019 Li J, He H, Huang M, Chen Y, Luo Y, Yan K, Wang Q, Wu Y. Iridium-Catalyzed B-H Bond Insertion Reactions Using Sulfoxonium Ylides as Carbene Precursors toward α-Boryl Carbonyls. Organic Letters. PMID 31689110 DOI: 10.1021/acs.orglett.9b03410  0.033
2018 Zhan Z, Yang Z, Ma D, Zhang H, Shi Y, Wang Q, Deng Y, Hai L, Wu Y. Clean and green reactions of disulfides with DTSP generating thiophosphates under neat reaction condition. Chemsuschem. PMID 29516681 DOI: 10.1002/cssc.201800236  0.027
2018 Jing L, Yu X, Guan M, Wu X, Wang Q, Wu Y. An Efficient Method for Sulfonylation of Amines, Alcohols and Phenols with N-Fluorobenzenesulfonimide Under Mild Conditions Chemical Research in Chinese Universities. 34: 191-196. DOI: 10.1007/S40242-018-7305-0  0.017
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