Publication List

    2023

  1. GPCRLigNet: Rapid Screening for GPCR Active Ligands Using Machine Learning. Journal of Computer-Aided Molecular Design 2023, 37, 147.

  2. Bio-Nano Interactions between DNA Nanocages and Human Serum Albumin. Journal of Chemical Theory and Computation 2023, 19, 7873. Supplementary Cover.

  3. Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study. Journal of Chemical Theory and Computation 2023, In Press.

  4. Commentary: Biomolecular Simulation to Elucidate Small-Molecule Modulation of Mechanosensor Protein. Proceedings of the National Academy of Sciences 2023, In Press.

  5. Glutaredoxin Attenuates Glutathione Levels via Deglutathionylation of OTUB1 and Subsequent Destabilization of System Xc-. Science Advances 2023, 9, eadi5192.

  6. Structural and Functional Fine Mapping of Cysteines in Mammalian Glutaredoxin Reveal a Hierarchy of Susceptibility to Oxidative Inactivation. Nature Communications 2023, 14, 4550.

  7. The Polyanionic Drug Suramin Neutralizes Histones and Prevents Endotheliopathy. The Journal of Immunology 2023, 211, 648.

  8. Two-Dimensional Supramolecular Polymerization of DNA Amphiphiles is Driven by Sequence-Dependent DNA-Chromophore Interactions. Angewandte Chemie International Edition 2023, 62, e202217814.

    9. 2022

  9. Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery. Frontiers in Molecular Biosciences 2022, 879212.

  10. GPCR Intracellular Loop Regulation of Beta-Arrestin-Mediated Endosomal Signaling Dynamics. Journal of Molecular Neuroscience 2022, 72, 1538.

  11. Concerted Rolling and Penetration of Peptides during Membrane Insertion. Journal of Chemical Theory and Computation 2022, 18, 3921.

  12. Molecular Insights into the Binding of Linear Polyethyleneimines and Single-stranded DNA Using Raman Spectroscopy: A Quantitative Approach. Journal of Physical Chemistry B 2022, 126, 8404.

  13. Helical Molecular Springs with Varying Spring Constants. Angewandte Chemie International Edition 2022, 61, e202209772.

  14. A Photoresponsive Intramolecular Triplex Motif That Enables Rapid and Reversible Control of Aptamer Binding Activity. ACS Nano 2022, 16, 14549.

  15. Effect of Drying Temperature Regimes on the Quality of Vermont Grown Saffron (Crocus sativus). ACS Food Science & Technology 2022, 2, 206.

  16. Outcome-Based Redesign of Physical Chemistry Laboratories During the COVID-19 Pandemic. Journal of Chemical Education 2022, 2, 639.

    17. 2021

  17. AMPGAN v2: Machine Learning Guided Design of Antimicrobial Peptides. Journal of Chemical Information and Modeling 2021, 61, 2198. Front Cover.

  18. Molecular Basis of Class B GPCR Selectivity for the Neuropeptides PACAP and VIP. Frontiers in Molecular Biosciences 2021, 8, 131.

  19. Molecular Basis of a Nucleoid-Structured Bacterial Protein Filament for Environment Sensing. The Journal of Physical Chemistry Letters 2021, 12, 7878. Supplementary Cover.

  20. Molecular Basis for the Adaptive Evolution of Environment-sensing by H-NS Proteins. eLife 2021, 10, e57467.

  21. Thermosetting Supramolecular Polymerization of Compartmentalized DNA Fibers with Stereo-Sequence Control. Chem 2021, 7, 2395.

  22. Computational Study of Cooperative Binding to Multiple SARS-CoV-2 Proteins. Scientific Reports 2021, 11, 16307.

  23. Enhanced Sampling Protocol to Elucidate Fusion Peptide Opening of SARS-CoV-2 Spike Protein. Biophysical Journal 2021, 120, 2848.

  24. Iterative Exponential Growth of Oxygen-linked Aromatic Polymers Driven by Nucleophilic Aromatic Substitution Reactions. Frontiers in Chemistry 2021, 9, 113.

  25. Carbonyl-to-Alkyne Electron Donation Effects in up to 10-nm-Long, Unimolecular Oligo(p-phenylene ethynylenes) (OPEs). Organic Materials 2021, 3, 337.

  26. Glutathione-S-transferase P Promotes Glycolysis in Asthma in Association with Oxidation of Pyruvate Kinase M2. Redox Biology 2021, 47, 102160.

    27. 2020

  27. On the Aggregation State of Synergistic Antimicrobial Peptides. The Journal of Physical Chemistry Letters 2020, 11, 9501.

  28. Machine Learning in a Molecular Modeling Course for Chemistry, Biochemistry, and Biophysics Students. The Biophysicist 2020, 1, 11.

  29. Selective Monofunctionalization Enabled by Communicating Reactive Ends in Catalytic Rotaxanes. Angewandte Chemie International Edition 2020, 59, 16668.

  30. Size-Selective Catalytic Polymer Acylation with a Molecular Tetrahedron. Chem 2020, 6, 1469. Editor's Pick.

  31. Selective USP7 Inhibition Elicits Cancer Cell Killing through a p53-Depedent Mechanism. Scientific Reports 2020, 10, 5324.

    32. 2019

  32. Top-Down Multiscale Approach to Simulate Peptide Assembly from Monomers. Journal of Chemical Theory and Computation 2019, 15, 1514. Front Cover.

  33. Targeting the PAC1 Receptor for Neurological and Metabolic Disorders. Current Topics in Medicinal Chemistry 2019, 19, 1399.

  34. Chemical Exploration with Virtual Reality in Organic Teaching Laboratories. Journal of Chemical Education 2019, 96, 1961. Supplementary Cover.

  35. H-NS Uses an Autoinhibitory Conformational Switch for Environment-Controlled Gene Silencing. Nucleic Acids Research 2019, 47, 2666.

  36. Enantioselective Electrophilic Aromatic Nitration: A Chiral Auxiliary Approach. Angewandte Chemie International Edition 2019, 58, 1035. Inside Back Cover.

  37. "Printing" DNA Strand Patterns on Small Molecules with Control of Valency, Directionality and Sequence. Angewandte Chemie International Edition 2019, 58, 3042.

  38. Spatial Presentation of Cholesterol Units on a DNA Cube as a Determinant of Membrane Protein-Mimicking Functions. Journal of the American Chemical Society 2019, 141, 1100.

  39. PAC1 Receptors: Shapeshifters in Motion. Journal of Molecular Neuroscience 2019, 68, 331.

  40. Assessment of Conformational State Transitions of Class B GPCRs using Molecular Dynamics. In “G Protein-Coupled Receptor Signaling: Methods and Protocols”; Tiberi M. Eds.; Springer-Nature, 2019, Page 3–19. Book Chapter.

    41. 2018

  41. DNA-Imprinted Polymer Nanoparticles with Monodispersity and Prescribed DNA-Strand Patterns. Nature Chemistry, 2018, 10, 184.

  42. Direct Cysteine Sulfenylation Drives Activation of the Src Kinase. Nature Communications, 2018, 9, 4522.

  43. Cysteine Perthiosulfenic Acid (Cys-SSOH): A Novel Intermediate in Thiol-Based Redox Signaling? Redox Biology, 2018, 14, 379.

    44. 2017

  44. Capturing the Multiscale Dynamics of Membrane Protein Complexes with All-Atom, Mixed-Resolution, and Coarse-Grained Models. Physical Chemistry Chemical Physics, 2017, 19, 9181.

  45. A New Mixed All-Atom/Coarse-Grained Model for Peptides: Application to Melittin Aggregation in Aqueous Solution. Journal of Chemical Theory and Computation, 2017, 13, 3881.

  46. Highly Coarse-Grained Representations of Transmembrane Proteins. Journal of Chemical Theory and Computation, 2017, 13, 935.

  47. Conformational Transitions of the Pituitary Adenylate Cyclase-Activating Polypeptide Receptor, a Human Class B GPCR. Scientific Reports, 2017, 7, 5427.

  48. Designing Safer Analgesics via µ-Opioid Receptor Pathways. Trends in Pharmacological Sciences, 2017, 38, 1016.

  49. Targeting the Apoptotic Mcl-1-PUMA Interface with a Dual-acting Compound. Oncotarget, 2017, 8, 54236.

  50. Crystal-Packing-Driven Enrichment of Atropoisomers. Angewandte Chemie International Edition, 2017, 56, 7097.

  51. Precise Through Space Control of an Abiotic Electrophilic Aromatic Substitution Reaction. Nature Communications, 2017, 8, 14840.

    52. 2016

  52. Conformational Heterogeneity of Bax Helix 9 Dimer for Apoptotic Pore Formation. Scientific Reports, 2016, 6, 29502.

  53. BH3-in-Groove Dimerization Initiates and Helix 9 Dimerization Expands Bax Pore Assembly in Membranes. The EMBO Journal, 2016, 35, 208.

  54. Controlled Self-Assembly inside C Shaped Polyaromatic Strips. Synlett, 2016, 21, 2145.

    55. 2015

  55. Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations. Journal of Physical Chemistry B, 2015, 33, 10390.

  56. Regulating Molecular Recognition with C-Shaped Strips Attained by Chirality-Assisted Synthesis. Angewandte Chemie International Edition, 2015, 54, 12772. Inside Cover.

    57. For a complete list that includes publications before 2015, please see Jianing's Google Scholar Citations or NCBI Bibliography









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