Yibo Wang, Ph.D.  Associate Researcher
Drug Discovery & Chemical Biology Group, Chemical Biology Laboratory
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
5625 Renmin Street, Changchun, China, 130022
Phone: +86-17543057053
E-mail: yibo.wang@ciac.ac.cn		  

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Education

  • Ph.D., Biochemistry, University of Calgary (Advisor: Dr. Sergei Noskov)

Calgary, Alberta, Canada 2011−2016

  • Graduate study, Physical Chemistry, Jilin University (Advisor: Dr. Xu-ri Huang)

Changchun, Jilin, China 2008–2011

  • B.S., Material Chemistry, Jilin University,

Changchun, Jilin, China 2004−2008

 

Employment

  • Associate Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 2021-Now

  • Assistant Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 2017-2021

  • Post-Doc, Icahn School of Medicine at Mount Sinai (Advisor: Dr. Marta Filizola), New York, NY, US 2016−2017

 

Funding Support

  1. Role: PI

Time Period: Sept 1, 2024 – Aug 31, 2026

Granting Agency: Science and Technology Department of Jilin Province

Title: Preclinical study on cannabidiol derivative CIAC001

  1. Role: PI

Time Period: Jan 1, 2023 – Dec 31, 2026

Granting Agency: National Natural Science Foundation of China

Title: Exploring Molecular Mechanism of Toll-like Receptor 4 Biased Signaling via Molecular Dynamics Simulations

  1. Role: PI

Time Period: Jan 1, 2023 – Dec 31, 2023

Granting Agency: National Natural Science Foundation of China

Title: Psychoactive Substances and Neuropsychiatric Diseases

  1. Role: PI

Time Period: Jul 1, 2022 – Jun 31, 2025

Granting Agency: Science and Technology Department of Jilin Province

Title: The discovery of peptide inhibitors for the transmembrane domain oligomerization of Epstein–Barr virus latent membrane protein 1(LMP-1)

  1. Role: Co-PI

Time Period: Jan 1, 2020 – Dec 31, 2021

Granting Agency: National Natural Science Foundation of China

Title: Allosteric Regulation of Na+ Ions in Ligand Binding of µ-Opioid Receptor

  1. Role: PI

Time Period: Jan 1, 2019 – Dec 31, 2021

Granting Agency: National Natural Science Foundation of China

Title: Role of glycosylation in dsRNA recognition of TLR3 via molecular dynamics simulation

  1. Role: PI

Time Period: Jan 1, 2019 – Dec 31, 2021

Granting Agency: Changchun Institute of Applied Sciences, CAS

Title: Fund for member of Youth Innovation Promotion Association of CIAC

8. Role: PI

Time Period: Dec 1, 2018 – Dec 31, 2019

Amount: RMB￥50, 000.00

Granting Agency: Open Funds of State Key Laboratory of Oncology in South China

Title: The discovery of peptide inhibitors for the transmembrane domain oligomerization of Epstein–Barr virus latent membrane protein 1(LMP-1)

 

Professional Affiliations

  • Committee Member of the Jilin Pharmaceutical Association (Specialty: Pharmacology)

  • member of Youth Innovation Promotion Association of CIAC

  • Youth Editor of Interdisciplinary Sciences: Computational Life Sciences

  • Review Editor of Frontiers in Pharmacology

 

Expertise

  • Extensive experience in using and modifying MD simulation software products to study properties of molecules of biological and pharmaceutical relevance;
  • Kinetic analysis via Markov State Model;
  • Force-field development and applications (additive and polarizable force-fields);
  • Free energy simulations of protein-ligand recognition;
  • Homology modeling;
  • Molecular drug design and binding site prediction;
  • Efficiently setting up and running massively parallel simulations on various platforms (CPU/GPU);
  • Data handing and analysis by programming;
  • Excellent teamwork skills with experimental and theoretical researchers.

 

Research Projects

  • Post-Doc Study – Icahn School of Medicine at Mount Sinai, New York, USA(advisor: Dr. Marta Filizola)  2016-2017

       The role of sodium ion regulating the G protein-coupled receptors (GPCRs) was studied using enhanced sampling methods and Markov State Model analysis.

  • Ph.D. Study – University of Calgary, Canada(advisor: Dr. Sergei Noskov)  2011-2016

 

Selectivity Study of Ion Channels with Additive and Polarizable Force Fields:

Ion channels are membrane proteins to control ion transport across the cell membrane. I performed free energy perturbation and potential of mean force calculations with massively parallel simulations (~2000 simulations per system) on BlueGene and other high performance computing platforms, by rebuilding the single- or multi-dimensional free energy profiles, to unveil mechanisms of ion channels distinguishing ionic species.

Antiarrhythmic or Antifungal Molecule Design and Interaction Study with Human Ion Channels:

Many antiarrhythmic agents used for maintenance of sinus rhythm or antifungal drugs can block human potassium channels and cause serious side effects like fainting or sudden death. To optimize current drugs, a database for drug-like molecules was designed based on current drugs with Schrödinger. The binding locations for drugs or drug derivatives were investigated by rigid, flexible and induced fit docking with Schrödinger, Gold and AutoDock. The binding affinities and binding paths to ion channels for a small number of drug candidacies or present drugs were studied based on the potential of mean force calculations. Kinetic information was also estimated from free energy profiles.

  • M.Sc. Study – Jilin University, China  (advisor: Dr. Xuri Huang)    2008−2011

Pathway Study on Small Molecule Release or Transport:

Small molecules were released from ligand delivery protein or transported by channels following their unique path. The residue-ligand interactions were investigated during the ligand transportation. And a new protocol was designed to reveal the optimum path for drug molecules releasing from a drug-deliver protein.

Awards:

  • Faculty of Graduate Studies Travel Award                                                           03/2016
  • Graduate Research Scholarship                                                                          01/2016
  • Eyes High International Doctoral Scholarship                                                      09/2015
  • Eyes High International Doctoral Scholarship                                                      09/2014
  • Bettina Bahlsen Memorial Graduate Scholarship                                                 09/2014
  • Graeme Bell and Norma Kay Sullivan-Bell Graduate Scholarship                       09/2012
  • National Graduates Scholarship                                                                           09/2010
  • Scholarship for Excellent First-year Graduates                                                    09/2010
  • Excellent Graduate Student Financial Assistance Scholarship                            10/2010
  • National Graduates Scholarship                                                                           09/2009
  • First Prize of Graduate Scholarship                                                                      09/2009

Qualifications and Skills

  • Programming and Scripting Languages: FORTRAN 77, Python, C-shell scripting
  • Software: CHARMM, NAMD, Gromacs, Gaussian, Schrödinger, Gold, AutoDock, PyEMMA.
  • Computational Methodologies
    • Markov State Model build and analysis;
    • Free energies calculation and decomposition of protein-ligand association;
    • Steered molecular dynamics simulation for ligand releasing from protein;
    • Potential of mean force computation by umbrella sampling;
    • Free energy perturbation simulation for protein-ligand binding affinities.

Publications:

  1. Zhai, H.; Wang, Y.*; Wang, X*. Psychoactive Substances: Transforming the Paradigm for Treating Mental Health Disorders in the Post-Pandemic Era. Neuroscience Bulletin, 2024, Accepted

  2. Zhang, M.$; Wang, Y.$; Gao, T.; Wang, X.* Psychedelics and consciousness: expanding the horizons of mind and therapy. Research., 2024, 7, 0495.

  3. Wang, Y.; Zhang, C.; Li, M.; Wang, X.* (2024) Optimizing ligand-receptor binding thermodynamics and kinetics: the role of terahertz wave modulation in molecular recognition. Fundam. Res., 2024, DOI: 10.1016/j.fmre.2024.09.006

  4. Gao, J.; Zhang, C.; Xu, H.; Zhang, T.; Wang, H.; Wang, Y.*; Wang, X.* Dissecting the role of hydroxyl moiety at C14 in (+)-opioid based TLR4 antagonists via wet-lab experiments and molecular dynamics simulations. J. Chem. Inf. Model., 2024, 13, 5273-5284

  5. Jiang, P.; Zhang, C.; Wang, H.; Li, P.; Du, X.; Wang, Y.; Lyukmanova, E.; Lin, C.*; Wang, X.* Nicotine enantioselectively targets myeloid differentiation protein 2 and inhibits the toll-like receptor 4 signaling. J. Chem. Inf. Model., 2024, 13, 5253-5261

  6. Li, H.; Ji, P.; Cao, Y.; Cui, Z.; Gao, J.; Wang, H.; Lin, C.; Wang, Y.; Wang, X.* Dimethylsulfoniopropionate (DMSP) increases longevity and mitochondrial function in Caenorhabditis elegans: implications for the role of the global sulfur cycle in terrestrial ecosystems. Environ. Health., 2024, DOI: 10.1021/envhealth.3c00208

  7. Zhang, C.; Wu, S.; Li, M.; Li, P.; Du, X.; Wang, Y.*; Wang, X.* Dissecting the chiral recognition of TLR4/MD2 with Neoseptin-3 enantiomers by molecular dynamics simulations. Phys. Chem. Chem. Phys., 2024, 26, 9306-9316

  8. Gao, J.; Lin, C.; Zhang, C.; Zhang, X.; Xu, H.; Zhang, T.; Wang, Y.; Li, H.; Wang, H.*; Wang, X.* (2024) Exploring the function of (+)-naltrexone precursors: their activity as TLR4 antagonists and potential in treating morphine addiction. J. Med. Chem., 2024, 67, 3127–3143

  9. Wang, Y.; Ngo, V.A.; Wang, X.*Stereoselective recognition of morphine enantiomers by μ-opioid receptor. Natl. Sci. Rev., 2024, 11(3), nwae029

  10. Zhao, J.; Liu, L.; Wang, Y.; Huang, Z.; Zhang, Y.; Qiao, R.; Davis, T.; Tang, Z.; Song, W.; Chen, X. Heterocyclic Molecules Tethered Branched Polymers with Innate Immune Stimulating Activity. Ccs Chemistry, 2024, 6 (5), 1278-1288

  11. Ming, A.$; Zhao, J.$; Liu, Y.; Wang, Y.; Wang, X.*; Li, J.*; Zhang, L.* O-glycosylation in viruses: a sweet tango. mLife, 2024, Doi: 10.1002/mlf2.12105

  12. Zhang, X.$; Li, R.$; Xu, H.; Wu, G.; Wu, S.; Wang, H.; Wang, Y.*; Wang, X.*Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study. Phys. Chem. Chem. Phys., 2023, 25, 29656-29663

  13. Jin, S.; Lin, C.; Wang, Y.; Wang, H.; Wen, X.; Xiao, P.; Li, X.; Peng, Y.; Sun, J.; Lu, Y.*; Wang, X.* (2023) Cannabidiol analogue CIAC001 for the treatment of morphine-induced addiction by targeting PKM2. J. Med. Chem., 66, 11498–11516

  14. Zhang, J.; Lin, C.; Jin, S.; Wang, H.; Wang, Y.; Du, X.;  Hutchinson M. R.; Zhao H.*; Fang, L.*; Wang, X.* The pharmacology and therapeutic role of cannabidiol in diabetes. Exploration, 2023, Accepted

  15. Wang, X.$; Lin, C.$; Jin, S.; Wang, Y.; Peng, Y.*; Wang, X.* Cannabidiol alleviates neuroinflammation and attenuates neuropathic pain via targeting FKBP5. Brain Behav. Immun., 2023, 111, 365-375

  16. Wu, S.; Zhang, C.; Wang, Y.; Li, P.; Du, X.; Wang, X.* Dissecting the species-specific recognition of Neoseptin 3 by TLR4/MD2 via molecular dynamics simulations. Phys. Chem. Chem. Phys., 2023, 25, 13012-13018

  17. Li, M.$; Li, J.$; Wang, Y.$; Zhao, J.; Yuan, A.; Dong, W.; Kong, L.; Dong, S.; Qin, W.; Yang, Y.; Wang, X.*; Wu, C.*; Li, J.* DNA damage-induced YTHDC1 O-GlcNAcylation promotes homologous recombination by enhancing m6A binding. Fundam. Res., 2023, Doi: 10.1016/j.fmre.2023.04.017 (#These authors contributed equally to this work)

  18. Jiang, M.; Yan, X.; Wang, Y.; Pu, F.*; Liu, H.; Li, Y.; Yang, C.; Zhu, J.; Liu, X.; Ren, J.*; Qu, X.* One–Component Artificial Gustatory System Based on Hydrogen–Bond Organic Framework for Discrimination of Versatile Analytes. Adv. Funct. Mater., 2023, 33, 2300091

  19. Li, J.$; Ahmad, M.$; Sang, L.$; Zhan Y.$; Wang, Y.; Yan, Y.; Liu, Y.; Mi, W.; Lu, M.; Dai, Y.; Zhang, R.; Dong, M.; Yang, Y.; Wang, X.*; Sun, J.*; Li, J.* O-GlcNAcylation promotes the cytosolic localization of the m6A reader YTHDF1 and colorectal cancer tumorigenesis. J. Biol. Chem., 2023, 299, 104738 (#These authors contributed equally to this work)

  20. Wang, Y.; Wang, X.* Where to next in the evolution of in silico design of modulators targeting protein-protein interactions? Expert. Opin. Drug Discov., 2023, 18, 491-493

  21. Li, Y.; Wang, Y.; Lu, L.; Shi, J.*; Wang, X.* Non-small molecule therapeutics for drug addiction: from pharmacokinetics modulating to synthetic biology. Fundamental. Research., 2022, Doi:10.1016/j.fmre.2022.09.027

  22. Wang, X.; Lin, C.*; Wu, S.; Zhang, T.; Wang, Y.; Jiang, Y.*; Wang, X.*, Cannabidivarin alleviates neuroinflammation by targeting TLR4 co-receptor MD2 and improves morphine-mediated analgesia. Frontiers in Immunology, 2022, 13, 929222

  23. Wang, Y.; Zhang, C.; Tang, K.*; Wang, X.*, En route for molecular dynamics simulation of a living cell. Fundamental Research, 2022, Doi:10.1016/j.fmre.2022.06.002

  24. Mustafa, S.*; Evans, S.; Barry, B.; Barratt, D.; Wang, Y.; Lin, C.; Wang, X.; Hutchinson M. R.; “Toll-Like Receptor 4 in Pain: Bridging Molecules-to-Cells-to-Systems” in Handbook of Experimental Pharmacology, 2022, 164 (Chapter 587). Doi:10.1007/164_2022_587

  25. You, Y.; Deng, Q.; Wang, Y.; Sang, Y.; Li, G.*; Pu, F.*; Ren, J.*; Qu, X.*; DNA-based platform for efficient and precisely targeted bioorthogonal catalysis in living systems, Nat. Commun., 2022, 13 (1), 1-11.

  26. Zhang, B.; Peng, Y.; Wang, Y.*; Wang, X.* Exploring the trimerization process of transmembrane helix with ionizable residue by molecular dynamics simulations: a case study of transmembrane domain 5 of latent LMP-1. Phys. Chem. Chem. Phys., 2022, 24, 7084-7092.

  27. You, Y.; Liu, H.; Zhu, J.; Wang, Y.; Pu, F.; Ren, J.; Qu. X. A DNAzyme-augmented bioorthogonal catalysis system for synergistic cancer therapy. Chem. Sci., 2022, 13 (26), 7829-7836

  28. Wu, S.; Lin, C.*; Zhang, T.; Zhang, B.; Jin, Y.; Wang, H.; Li, H.; Wang, Y.; Wang, X.* Pentamidine alleviates inflammation and lipopolysaccharide-induced sepsis by inhibiting TLR4 activation via targeting MD2. Front. Pharmacol., 2022, 13, 835081

  29. Zhao, J.; Xu, Y.; Ma, S.; Wang, Y.; Huang, Z.; Qu, H.; Yao, H.; Zhang, Y.; Wu, G; Huang, L.; Song, W.*; Tang, Z.; Chen, X. A Minimalist Binary Vaccine Carrier for Personalized Postoperative Cancer Vaccine Therapy. Adv. Mater., 2022, 2109254

  30. Wang, Y.; Wu, S.; Zhang, C.; Jin, Y.; Wang, X.*. Dissecting Role of N-glycan at N413 in Toll-like Receptor 3 via Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 2022, 62, 5258-5266.

  31. Wang, S.$; Wang, H.$; Lin, C.; Zhang, T.; Gao, J.; Wu, S.; Wang, Y.; Li, H.; Min, W.; Liu, C.*; Wang, X.*. Structure-activity relationship study of dihydroartemisinin C-10 hemiacetal derivatives as Toll-like receptor 4 antagonists. Bioorganic Chemistry, 2021, 114, 105107

  32. Lin, C.; Wang, H.; Zhang, M.; Mustafa, S.; Wang, Y.; Li, H.; Yin, H.; Hutchinson M.*; Wang, X.*. TLR4 biased small molecule modulators. Pharmacology & Therapeutics, 2021, 228, 107918

  33. Zhang, X.; Wang, H.*; Wang, Y.; Li, H.; Wu, S.; Gao, J.; Zhang, T.; Xie, J.*; Wang, X.*. Nalmefene non-enantioselectively targets myeloid differentiation protein 2 and inhibits Toll-like receptor 4 signaling: web-lab techniques and in silico simulations. Physical Chemistry Chemical Physics, 2021, 23, 12260-12269

  34. Wang, Y. $; Zhang, B. $; Lin, C.; Liu, Y.; Yang, M.; Peng, Y.*; Wang, X.*. Dissecting Role of Charged Residue from Transmembrane Domain 5 of Latent Membrane Protein 1 via In Silico Simulations and Wet-Lab Experiments. Journal of Physical Chemistry B, 2021, 125, 2124–2133

  35. Li, H.; Peng, Y.; Lin, C.; Zhang, X.; Zhang, T.; Wang, Y.; Li, Y.; Wu, S.; Wang, H.; Hutchinson M.; Watkins L.; Wang, X.*. Nicotine and its metabolite cotinine target MD2 and inhibit TLR4 signaling. The Innovation., 2021, 2, 100111

  36. Zhang, B.; Wang, Y.; Lin, C.; Li, H.; Wang, X.; Peng, Y.; Mineev, K. S.; Wilson, A. J.; Wang, H.*; Wang, X.*. Targeting the transmembrane domain 5 of latent membrane protein 1 using small molecule modulators. European Journal of Medicinal Chemistry, 2021, 214, 113210

  37. Zhang, T.; Zhang, X.; Lin, C.; Wu, S.; Wang, F.; Wang, H.; Wang, Y.; Peng, Y.; Hutchinson M.; Li, H.*; Wang, X.*. Artemisinin inhibits TLR4 signaling by targeting co-receptor MD2 in microglial BV-2 cells and prevents lipopolysaccharide-induced blood barrier leakage in mice. Journal of Neurochemistry, 2021, 157, 611-623

  38. Li, Z.; Wang, D.; Lu, J.; Huang, B.; Wang, Y.; Dong, M.; Fan, D.; Li, H.; Gao, Y.; Hou, P.; Li, M.; Liu, H.; Pan, Z.; Zheng, J.*; Bai, J.*. Methylation of EZH2 by PRMT1 regulates its stability and promotes breast cancer metastasis. Cell Death & Differentiation, 2020, 27 (12), 3226-3242

  39. Peng, Y. $; Wang, Y. $; Wang, X.*. Exploring the thermodynamics of 7-amino actinomycin D induced single-stranded DNA hairpin by spectroscopic techniques and computational simulations. Journal of Physical Chemistry B, 2020, 124, 10007-10013

  40. Kot, E.F. $; Wang, Y. $; Goncharuk, S.A.; Zhang, B.; Arseniev, A.S.; Wang, X.*; Mineev, K. S.*; Oligomerization Analysis as a Tool to Elucidate the Mechanism of EBV Latent Membrane Protein 1 Inhibition by Pentamidine. BBA-Biomembranes, 2020, 1862, 183380

  41. Wang, Y.; Zhang, S.; Li, H.; Wang, H.; Zhang, T.; Hutchinson M.; Yin, H.*; Wang, X.*; Small-Molecule Modulators of Toll-like Receptors. Accounts of Chemical Research, 2020, 53, 1046-1055

  42. Zhang, X.$; Wang, Y.$; Wang, H.; Li, H.; Zhang, T.; Peng, Y.; Wang, X.*; Exploring methamphetamine nonenantioselectively targeting toll-like receptor 4/myeloid differentiation protein 2 by in silico simulations and wet-lab techniques. Journal of Chemical Information and Modeling, 2020, 60, 1607-1613

  43. Peng, Y. $; Zhang, X. $; Zhang, T.; Grace, P. M.; Li, H.; Wang, Y.; Li, H.; Chen, H.; Watkins, L. R.; Hutchinson, M. R.; Yin, H.; Wang, X.*; Lovastatin inhibits Toll-like receptor 4 signaling in microglia by targeting its co-receptor myeloid differentiation protein 2 and attenuates neuropathic pain. Brain, Behavior, and Immunity, 2019, 82, 432-444

  44. Wang, Y. $; Finol-Urdaneta, R. K. $, Ngo, V.; French, R. J.*; Noskov, S. Y.*; Bases of Bacterial Sodium Channel Selectivity Among Organic Cations. Scientific Reports, 2019, 9 (1), 1-12.

  45. Zhang, X.$; Peng, Y.$; Grace, P. M.; Metcalf, M. D.; Wang, Y.; Zhang, T.; Wu, S.; Selfridge, B. R.; Portoghese, P. S.; Rice, K. C.; Watkins, L. R.; Hutchinson, M.; Wang, X.*; Stereochemistry and innate immune recognition: (+)-Norbinaltorphimine enantioselectively targets myeloid differentiation protein 2 and inhibits Toll-like receptor 4 signaling. FASEB Journal, 2019, 33 (8), 9577-9587.

  46. Hu, X.; Wang, Y.; Hunkele, A.; Provasi, D.;Pasternak, G.; Filizola, M.*, Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis. PLoS Computational Biology 2019, 15(1): e1006689

  47. Wang, Y.$; Peng, Y.$; Zhang, B.; Zhang, X.; Li, H.; Wilson, A. J.; Mineev, K. S.; Wang X.*; Targeting trimeric transmembrane domain 5 of oncogenic latent membrane protein 1 using a computationally designed peptide. Chemical Science, 2019, 10 (32), 7584-7590

  48. Zhang X.; Cui, F.*; Chen, H.; Zhang, T.; Yang, K.; Wang Y.; Jiang Z.; Rice, K.C.; Watkins, L.R.; Hutchinson, M.R.; Li, Y.; Peng, Y. and Wang, X.*, Dissecting the Innate Immune Recognition of Opioid Inactive Isomer (+)-Naltrexone Derived Toll-like Receptor 4 (TLR4) Antagonists. Journal of Chemical Information and Modeling, 2018, 58(4), 816-825

  49. Yang, P.; Perissinotti, L.; López-Redondo, F.; Wang, Y.; DeMarco, K.; Jeng, M.; Vorobyov, I; Harvey, R.*; Kurokawa, J.; Noskov, S.*; Clancy, C.*, A multiscale computational modeling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias. Journal of Physiology (London), 2017, 595(14),4695-4723

  50. Wang, Y.$; Guo, J.$; Perissinotti, L. $; Lees-Miller, J.; Teng, G.; Durdagi, S.; Duff, H.*; Noskov, S.*, Role of the pH in state-dependent blockade of hERG currents. Scientific Reports, 2016, 6:32536.

  51. Ngo, V.; Wang, Y.; Haas, S.; Noskov, S. Y.; Farley, R. A.*, K+ block is the mechanism of functional asymmetry in bacterial Nav channels. PLoS Computational Biology, 2016, 12(1): e1004482.

  52. Lees-Miller, J. P.$; Guo, J.$; Wang, Y.; Perissinotti, L. L.; Noskov, S. Y.*; Duff, H. J.*, Ivabradine prolongs phase 3 of cardiac repolarization and blocks the hERG1 (KCNH2) current over a concentration-range overlapping with that required to block HCN4. Journal of Molecular and Cellular Cardiology 2015, 85, 71-78.

  53. Chamberlin, A.$; Qiu, F.$; Wang, Y.$; Noskov, S. Y.*; Larsson, H. P.*, Mapping the gating and permeation pathways in the voltage-gated proton channel Hv1. Journal of Molecular Biology, 2015, 427 (1), 131-145.

  54. Wang, Y.$; Chamberlin, A. C.$; Noskov, S. Y.*, Molecular strategies to achieve selective conductance in NaK channel variants. Journal of Physical Chemistry B, 2014, 118 (8), 2041-2049.

  55. Chamberlin, A.$; Qiu, F.$; Rebolledo, S.; Wang, Y.; Noskov, S. Y.*; Larsson, H. P.*, Hydrophobic plug functions as a gate in voltage-gated proton channels. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 2014, 111 (2), E273-E282.

  56. Finol-Urdaneta, R. K.$; Wang, Y.$; Al-Sabi, A.; Zhao, C. F.; Noskov, S. Y.*; French, R. J.*, Sodium channel selectivity and conduction: Prokaryotes have devised their own molecular strategy. Journal of General Physiology, 2014, 143 (2), 157-171.

  57. Feng, X. L.; Zhao, X.; Yu, H.; Wang, Y.; Sun, T. D.; Huang, X. R.*, Molecular Dynamics of an Extremely Thermophilic Ribose Binding Protein. Acta Chim Sinica, 2012, 70 (5), 606-610.

  58. Wang, Y.; Zhao, X.*; Sun, B. L.; Yu, H.; Huang, X. R.*, Molecular dynamics simulation study of the vanillate transport channel of Opdk. Archives of Biochemistry and Biophysics, 2012, 524 (2), 132-139.

  59. Wang, Y.; Zhao, X.; Yu, H.; Huang, X. R.*, Releasing of the chromophore from the drug delivery protein C-1027: A molecular dynamics simulations study. Journal of Structural Biology, 2010, 172 (3), 284-293.

 

Selected Presentations:

  • Talk:Yibo Wang, Na+ channel Study with Polarizable Force Field. The 7th Kananaskis Symposium on Molecular Simulation, Kananaskis, Canada  02/2016
  • Poster: Yibo Wang, Laura Perissinotti, Jiqing Guo, Henry Duff, Sergei Noskov, Molecular Origins of State-dependent hERG1 Blockade by Dofetilide. The 59th BPS Annual Meeting, Baltimore, USA   02/2015
  • Poster: Yibo Wang, Adam Chamberlin, Chunfeng Zhao, Sergei Noskov, Strategies to Achieve Selective Conductance in K- and Na- Selective Ion Channels. The 58th BPS Annual Meeting, San Francisco, USA  02/2014
  • Talk:Yibo Wang, Molecular Dynamics Study of hERG Blockers. The 5th Kananaskis Symposium on Molecular Simulation, Kananaskis, Canada  02/2014
  • Invited Talk: Yibo Wang, Study of Three Typical Ion Channels via Molecular Dynamics. Telluride Workshop: Biophysics of ion Channels, Telluride, USA  07/2013
  • Talk:Yibo Wang, Molecular Mechanism Study of Mutant NaK Channels. The 4th Kananaskis Symposium on Molecular Simulation, Kananaskis, Canada  01/2013
  • Poster:Yibo Wang, Chunfeng Zhao, Rocio Finol-Urdaneta, Sergei Noskov, Robert French, Functional Study of the Sodium Ion Channel Permeation with Molecular Simulations. CSHAsia 2012 Conference, Suzhou, China  09/2012
  • Invited Talk: Drug discovery Targeting Transmembrane Protein-protein Interactions. Moscow，Russia  08/2019

Journal Reviewer:

Current Medicinal Chemistry, Biophysical Journal, BMC Pharmacology and Toxicology, PLOS Computational Biology, Current Topics in Membranes, Journal of Molecular Modeling, Journal of Biomolecular Structure & Dynamics, Journal of Theoretical and Computational Chemistry

Teaching Experience:

  • BCEM 553: Molecular Biophysics (Dr. Sergei Noskov)                                        2015
  • BCEM 577: Biomolecular Simulation (Dr. Peter Tieleman)                                  2014