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Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation.

Ge H, Bian Y, He X, Xie XQ, Wang J.

J Comput Aided Mol Des. 2019 Mar 6. doi: 10.1007/s10822-019-00194-z. [Epub ahead of print]


Structural Basis of TLR2/TLR1 Activation by the Synthetic Agonist Diprovocim.

Su L, Wang Y, Wang J, Mifune Y, Morin MD, Jones BT, Moresco EMY, Boger DL, Beutler B, Zhang H.

J Med Chem. 2019 Mar 13. doi: 10.1021/acs.jmedchem.8b01583. [Epub ahead of print]


Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses.

Wu N, Feng Z, He X, Kwon W, Wang J, Xie XQ.

Sci Rep. 2019 Feb 19;9(1):2268. doi: 10.1038/s41598-018-35449-6.


Development of Polarizable Gaussian Model for Molecular Mechanical Calculations I: Atomic Polarizability Parameterization To Reproduce ab Initio Anisotropy.

Wang J, Cieplak P, Luo R, Duan Y.

J Chem Theory Comput. 2019 Feb 12;15(2):1146-1158. doi: 10.1021/acs.jctc.8b00603. Epub 2019 Feb 4.


Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16-22 Dimer.

Man VH, He X, Derreumaux P, Ji B, Xie XQ, Nguyen PH, Wang J.

J Chem Theory Comput. 2019 Feb 12;15(2):1440-1452. doi: 10.1021/acs.jctc.8b01107. Epub 2019 Jan 28.


Development and Testing of Druglike Screening Libraries.

Wang J, Ge Y, Xie XQ.

J Chem Inf Model. 2019 Jan 28;59(1):53-65. doi: 10.1021/acs.jcim.8b00537. Epub 2019 Jan 3.


Crystal structure of the human NK1 tachykinin receptor.

Yin J, Chapman K, Clark LD, Shao Z, Borek D, Xu Q, Wang J, Rosenbaum DM.

Proc Natl Acad Sci U S A. 2018 Dec 26;115(52):13264-13269. doi: 10.1073/pnas.1812717115. Epub 2018 Dec 11.


Novel compounds that specifically bind and modulate MscL: insights into channel gating mechanisms.

Wray R, Iscla I, Kovacs Z, Wang J, Blount P.

FASEB J. 2019 Mar;33(3):3180-3189. doi: 10.1096/fj.201801628R. Epub 2018 Oct 25.


Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.

He X, Man VH, Ji B, Xie XQ, Wang J.

J Comput Aided Mol Des. 2019 Jan;33(1):105-117. doi: 10.1007/s10822-018-0162-6. Epub 2018 Sep 14.


An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation.

Wang Y, Lin W, Wu N, He X, Wang J, Feng Z, Xie XQ.

J Mol Model. 2018 Aug 18;24(9):243. doi: 10.1007/s00894-018-3790-9.


Structural snapshot of the cholesterol-transport ATP-binding cassette proteins.

Xavier BM, Jennings WJ, Zein AA, Wang J, Lee JY.

Biochem Cell Biol. 2018 Jul 30:1-10. doi: 10.1139/bcb-2018-0151. [Epub ahead of print]


Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator.

Liu N, Zhou W, Guo Y, Wang J, Fu W, Sun H, Li D, Duan M, Hou T.

J Chem Inf Model. 2018 Aug 27;58(8):1652-1661. doi: 10.1021/acs.jcim.8b00283. Epub 2018 Jul 20.


Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes.

Chen F, Sun H, Wang J, Zhu F, Liu H, Wang Z, Lei T, Li Y, Hou T.

RNA. 2018 Sep;24(9):1183-1194. doi: 10.1261/rna.065896.118. Epub 2018 Jun 21.


Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products.

Shang J, Hu B, Wang J, Zhu F, Kang Y, Li D, Sun H, Kong DX, Hou T.

J Chem Inf Model. 2018 Jun 25;58(6):1182-1193. doi: 10.1021/acs.jcim.8b00125. Epub 2018 Jun 7.


Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA.

Suno R, Kimura KT, Nakane T, Yamashita K, Wang J, Fujiwara T, Yamanaka Y, Im D, Horita S, Tsujimoto H, Tawaramoto MS, Hirokawa T, Nango E, Tono K, Kameshima T, Hatsui T, Joti Y, Yabashi M, Shimamoto K, Yamamoto M, Rosenbaum DM, Iwata S, Shimamura T, Kobayashi T.

Structure. 2018 Jan 2;26(1):7-19.e5. doi: 10.1016/j.str.2017.11.005. Epub 2017 Dec 7.


Absence of Grail promotes CD8+ T cell anti-tumour activity.

Haymaker C, Yang Y, Wang J, Zou Q, Sahoo A, Alekseev A, Singh D, Ritthipichai K, Hailemichael Y, Hoang ON, Qin H, Schluns KS, Wang T, Overwijk WW, Sun SC, Bernatchez C, Kwak LW, Neelapu SS, Nurieva R.

Nat Commun. 2017 Aug 10;8(1):239. doi: 10.1038/s41467-017-00252-w.


SLC45A2: A Melanoma Antigen with High Tumor Selectivity and Reduced Potential for Autoimmune Toxicity.

Park J, Talukder AH, Lim SA, Kim K, Pan K, Melendez B, Bradley SD, Jackson KR, Khalili JS, Wang J, Creasy C, Pan BF, Woodman SE, Bernatchez C, Hawke D, Hwu P, Lee KM, Roszik J, Lizée G, Yee C.

Cancer Immunol Res. 2017 Aug;5(8):618-629. doi: 10.1158/2326-6066.CIR-17-0051. Epub 2017 Jun 19.


A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.

Xiao L, Diao J, Greene D, Wang J, Luo R.

J Chem Theory Comput. 2017 Jul 11;13(7):3398-3412. doi: 10.1021/acs.jctc.7b00382. Epub 2017 Jun 14.


Prediction of overall survival for patients with metastatic castration-resistant prostate cancer: development of a prognostic model through a crowdsourced challenge with open clinical trial data.

Guinney J, Wang T, Laajala TD, Winner KK, Bare JC, Neto EC, Khan SA, Peddinti G, Airola A, Pahikkala T, Mirtti T, Yu T, Bot BM, Shen L, Abdallah K, Norman T, Friend S, Stolovitzky G, Soule H, Sweeney CJ, Ryan CJ, Scher HI, Sartor O, Xie Y, Aittokallio T, Zhou FL, Costello JC; Prostate Cancer Challenge DREAM Community.

Lancet Oncol. 2017 Jan;18(1):132-142. doi: 10.1016/S1470-2045(16)30560-5. Epub 2016 Nov 16.


High-resolution crystal structure of the human CB1 cannabinoid receptor.

Shao Z, Yin J, Chapman K, Grzemska M, Clark L, Wang J, Rosenbaum DM.

Nature. 2016 Dec 22;540(7634):602-606. doi: 10.1038/nature20613. Epub 2016 Nov 16.

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