2024

1. Xu Q, Yang M, Ji J, Weng J*, Wang W*, Xu X.*  "Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis" J. Chem. Inf. Model. , doi: 10.1021/acs.jcim.3c01833 (2024).

2023

1. Hu X., Xu Y., Wang C., Liu Y., Zhang L., Zhang J., Wang W.*, Chen Q.*, Liu H.*  "Combined prediction and design reveal the target recognition mechanism of an intrinsically disordered protein interaction domain" Proc Natl Acad Sci U S A, 120: e2305603120 (2023).

2. Zhao Y, Liu X, Xiao Z, Zhou J, Song X, Wang X, Hu L, Wang Y, Sun P, Wang W., He X, Lin S, Deng Z, Pan L., Jiang M.* "O-methyltransferase-like enzyme catalyzed diazo installation in polyketide biosynthesis" Nat. Commun. 14:5372 (2023)

3. Ji J.#, Yu Y.#, Wu S., Wang D., Weng J.*, Wang W.*  "Different conformational dynamics of SNARE protein Ykt6 among yeast and mammals" J. Biol. Chem., 299: 104968 (2023).

4. 王文宁 “经典统计力学中的正则分布及系综理论” 复旦学报（自然科学版）62(1): 1-8 (2023).

2022

1. Wang Dan, Wu S., Wang Dongdong, Song X., Yang M., Zhang W., Huang S., Weng J., Liu Z., Wang W.*  "The Importance of the Compact Disordered State in the Fuzzy Interaction between Intrinsically Disordered Proteins" Chem. Sci. 13: 2363–2377 (2022).

2. Gao Y., Zhao Y., Zhou J., Yang M., Lin L., Wang W., Tao M., Deng Z., Jiang M.  “Unexpected Role of a Short-Chain Dehydrogenase/Reductase Family Protein in Type II Polyketide Biosynthesis” Angew. Chem. Int. Ed Engl. 61: e202110445 (2022).

3.  Cheng M., Shu H., Yang M., Yan G., Zhang L., Wang L., Wang W., Lu H.  “Fast Discrimination of Sialylated N-Glycan Linkage Isomers with One-Step Derivatization by Microfluidic Capillary Electrophoresis-Mass Spectrometry” Anal Chem. 94: 4666-4676 (2022).

2021

1.Wang W. “Recent Advances in Atomic Molecular Dynamics Simulation of Intrinsically Disordered Proteins” Phys. Chem. Chem. Phys. 23:777-784 (2021) (Invited paper)

2.Yang M., Tang Y., Weng J., Liu Z., Wang W.*  “The Role of Calcium in Regulating the Conformational Dynamics of D-Galactose/D-Glucose-Binding Protein Revealed by Markov State Model Analysis” J. Chem. Inf. Model. 61:891-900 (2021).

3. Yan ZJ, Li YW, Yang M, Fu YH, Wen R, Wang W, Li ZT, Zhang Y, Hou JL. "Voltage-Driven Flipping of Zwitterionic Artificial Channels in Lipid Bilayers to Rectify Ion Transport” J. Am. Chem. Soc. 143:11332-11336 (2021).

2020

1. Weng J., Wang W.* “Dynamic Multivalent Interactions of Intrinsically Disordered Proteins” Curr. Opin. Struct. Biol. 62:9-13 (2020). (Invited paper)

2. Zhang L.*, Wu S., Feng Y., Wang D., Jia X., Liu Z., Liu J., Wang W.* “Ligand-bound Glutamine Binding Protein Assumes Multiple Metastable Binding Sites with Different Binding Affinities” Commun. Biol. 3: 419 (2020).

3. Yan Z-J., Wang D., Ye Z., Wu G., Deng L., Yang L., Li B., Liu J., Ma T., Dong C., Li Z-T., Xiao L., Wang Y., Wang W.*, Hou J-L.* “Artificial Aquaporin That Restores Wound Healing of Impaired Cells” J. Am. Chem. Soc. 142, 15638-15643 (2020).

4. Weng, J., Yang, M., Wang, W.*, Xu, X.*, Tian, Z-Q.”Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis” J. Am. Chem. Soc. 124, 21344-21352 (2020).

2019

1. Wang D., Weng J.*, Wang W.* “Glycerol Transport through the Aquaglyceroporin GlpF: Bridging Dynamics and Kinetics with Atomic Simulation” Chem. Sci. 10:6957-6965 (2019).

2. Lei J., Qi R., Tang Y., Wang W., Wei G.*, Nussinov R., Ma B.* “Conformational Stability and Dynamics of the Cancer-associated Isoforms ∆133p53β are Modulated by p53 Peptides and p53-specific DNA” FASEB J. 33, 4225-4235 (2019).

3. Wang D., Weng J., Wang W.* “An Unconventional Ligand-binding Mechanism of Substrate Binding Proteins: MD simulation and Markov State Model Analysis of BtuF” J. Comput. Chem. 40:1440-1448 (2019).

4. Weng J., Wang W.* “Structural Features and Energetics of Periplasmic Entrance Opening of the Outer Membrane Channel TolC Revealed by Molecular Dynamics Simulation and Markov State Model Analysis” J. Chem. Inf. Model. 59:2359-2366 (2019).

5. Wang W.*, Wang D. “Extreme Fuzziness: Direct Interactions between Two IDPs” Biomolecules, 9, pii: E81. (2019). (Invited paper)

6. Liu C., Shan Z., Diao J., Wen W., Wang W.* “Crystal Structure of the Coiled-coil Domain of Drosophila TRIM Protein Brat” Proteins, 87: 706-710 (2019).

7. Hong J., Wang D., Xue W., Yue H., Yang H., Jiang L., Wang W.,  Hu H.* “Structural and dynamic studies reveal that the Ala-rich region of ataxin-7 initiates α-helix formation of the polyQ tract but suppresses its aggregation” Sci. Rep. 9: 7481 (2019).

2018

1. Chen Y., Zuo Z., Dai X., Xiao P., Fang X., Wang X., Wang W.*, Ding C.* “Gas-phase complexation of a/b-cyclodextrin with amino acids studied by ion mobility-mass spectrometry and molecular dynamics simulations” Talanta, 186, 1-7 (2018).

2. Wu S., Liu J., Wang W.* “Dissecting the Conformational Dynamics Modulated Enzyme Catalysis with Single-molecule FRET” J. Phys. Chem. B,122, 6179-6187 (2018).

3. Wu, S., Wang, D., Weng, J., Liu, J., Wang, W.* “A Revisit of the Conformational Dynamics of SNARE Protein rYkt6″ Biochem. Biophys. Res. Commun., 503, 2841-2847 (2018).

4. Liu C., Weng J., Wang D., Yang M., Jia M., Wang W.* “A Residue Outside the Binding Site Determines the Gα Binding Specificity of GoLoco Motifs” Biochemistry, 57, 6562-6569 (2018).

2017

1.  Weng, J., Gu, S., Gao, X., Huang, X., Wang, W.* “Maltose-binding protein effectively stabilizes the partially closed conformation of the ATP-binding cassette transporter MalFGK2.” Phys. Chem. Chem. Phys., 19: 9366-9373 (2017). (2017 Hot Paper)

2. Wu, S., Wang, D., Liu, J., Feng, Y., Weng, J., Li, Y., Gao, X., Liu, J., Wang, W.* “The Dynamic Multisite Interactions between Two Intrinsically Disordered Proteins.” Angew Chemie. Int. Ed. 56: 7515-7519 (2017). (F1000 reviewed)

2016

1.  Zuo Z., Weng J., Wang W.* “Insights into the Inhibitory Mechanism of D13-9001 to the Multidrug Transporter AcrB through Molecular Dynamics Simulations.” J Phys Chem B 120:2145-2154 (2016).

2.  Yao C., Wei C., Huang Z., Lu Y., El-Toni AM, Ju D., Zhang X., Wang W.*, Zhang F.* “Phosphorylated Peptide Functionalization of Lanthanide Upconversion Nanoparticles for Tuning Nanomaterial-Cell Interactions.” ACS Appl Mater Interfaces. 8:6935-6943 (2016).

3. Feng, Y., Zhang, L., Wu, S., Gao, X., Liu, J., Huang, X.*, Wang, W.* “Multiple Metastable Conformations Co-exist in the Apo-Glutamine Binding Protein Structural Ensemble Revealed by Tightly Coupled Experimental and Computational Approaches.” Angew. Chem. Int. Ed. 55:13990-13994 (2016).

4. Pan C, Weng J, Wang W.* “ATP Hydrolysis Induced Conformational Changes in the Vitamin B12 Transporter BtuCD Revealed by MD Simulations.” PloS One, 11: e0166980 (2016)

5.  Pan C., Weng J., Wang W.* “Conformational Dynamics and Protein–Substrate Interaction of ABC Transporter BtuCD at the Occluded State Revealed by Molecular Dynamics Simulations.” Biochemistry, 55: 6897-6907 (2016).

6. Dai Y., Seeger M., Weng J., Song S., Wang W. Tan Y.* “Lipid Regulated Intramolecular Conformational Dynamics of SNARE-Protein Ykt6.” Sci. Rep., 6:30282 (2016).