Igor Vorobyov

Title(s)Assistant Professor, Physiology and Membrane Biology
SchoolSchool of Medicine
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    Collapse Research 
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    In silico Safety Pharmacology
    NIH R01HL128537Jul 5, 2016 - Dec 31, 2024
    Role: Co-Principal Investigator

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    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help. to make corrections and additions.
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    Altmetrics Details PMC Citations indicate the number of times the publication was cited by articles in PubMed Central, and the Altmetric score represents citations in news articles and social media. (Note that publications are often cited in additional ways that are not shown here.) Fields are based on how the National Library of Medicine (NLM) classifies the publication's journal and might not represent the specific topic of the publication. Translation tags are based on the publication type and the MeSH terms NLM assigns to the publication. Some publications (especially newer ones and publications not in PubMed) might not yet be assigned Field or Translation tags.) Click a Field or Translation tag to filter the publications.
    1. Harnessing AlphaFold to reveal state secrets: Prediction of hERG closed and inactivated states. bioRxiv. 2024 Jan 30. Ngo K, Yarov-Yarovoy V, Clancy CE, Vorobyov I. PMID: 38352360; PMCID: PMC10862728.
      View in: PubMed   Mentions:
    2. Elucidating molecular mechanisms of protoxin-II state-specific binding to the human NaV1.7 channel. J Gen Physiol. 2024 Feb 05; 156(2). Ngo K, Lopez Mateos D, Han Y, Rouen KC, Ahn SH, Wulff H, Clancy CE, Yarov-Yarovoy V, Vorobyov I. PMID: 38127314; PMCID: PMC10737443.
      View in: PubMed   Mentions:    Fields:    Translation:HumansCells
    3. Toward Digital Twin Technology for Precision Pharmacology. JACC Clin Electrophysiol. 2024 Feb; 10(2):359-364. Yang PC, Jeng MT, Yarov-Yarovoy V, Santana LF, Vorobyov I, Clancy CE. PMID: 38069976.
      View in: PubMed   Mentions:    Fields:    Translation:HumansCells
    4. Structural modeling of hERG channel-drug interactions using Rosetta. Front Pharmacol. 2023; 14:1244166. Emigh Cortez AM, DeMarco KR, Furutani K, Bekker S, Sack JT, Wulff H, Clancy CE, Vorobyov I, Yarov-Yarovoy V. PMID: 38035013; PMCID: PMC10682396.
      View in: PubMed   Mentions: 1  
    5. A multiscale predictive digital twin for neurocardiac modulation. J Physiol. 2023 09; 601(17):3789-3812. Yang PC, Rose A, DeMarco KR, Dawson JRD, Han Y, Jeng MT, Harvey RD, Santana LF, Ripplinger CM, Vorobyov I, Lewis TJ, Clancy CE. PMID: 37528537; PMCID: PMC10528740.
      View in: PubMed   Mentions:    Fields:    Translation:Humans
    6. Elucidating Molecular Mechanisms of Protoxin-2 State-specific Binding to the Human NaV1.7 Channel. bioRxiv. 2023 Jun 15. Ngo K, Mateos DL, Han Y, Rouen KC, Ahn SH, Wulff H, Clancy CE, Yarov-Yarovoy V, Vorobyov I. PMID: 36909474; PMCID: PMC10002706.
      View in: PubMed   Mentions:
    7. Elucidation of a dynamic interplay between a beta-2 adrenergic receptor, its agonist, and stimulatory G protein. Proc Natl Acad Sci U S A. 2023 03 07; 120(10):e2215916120. Han Y, Dawson JRD, DeMarco KR, Rouen KC, Bekker S, Yarov-Yarovoy V, Clancy CE, Xiang YK, Vorobyov I. PMID: 36853938; PMCID: PMC10013855.
      View in: PubMed   Mentions: 2     Fields:    Translation:Cells
    8. Structural modeling of the hERG potassium channel and associated drug interactions. Front Pharmacol. 2022; 13:966463. Maly J, Emigh AM, DeMarco KR, Furutani K, Sack JT, Clancy CE, Vorobyov I, Yarov-Yarovoy V. PMID: 36188564; PMCID: PMC9523588.
      View in: PubMed   Mentions: 6  
    9. Rearrangement of a unique Kv1.3 selectivity filter conformation upon binding of a drug. Proc Natl Acad Sci U S A. 2022 02 01; 119(5). Tyagi A, Ahmed T, Jian S, Bajaj S, Ong ST, Goay SSM, Zhao Y, Vorobyov I, Tian C, Chandy KG, Bhushan S. PMID: 35091471; PMCID: PMC8812516.
      View in: PubMed   Mentions: 11     Fields:    Translation:HumansCells
    10. A deep learning algorithm to translate and classify cardiac electrophysiology. Elife. 2021 07 02; 10. Aghasafari P, Yang PC, Kernik DC, Sakamoto K, Kanda Y, Kurokawa J, Vorobyov I, Clancy CE. PMID: 34212860; PMCID: PMC8282335.
      View in: PubMed   Mentions: 11     Fields:    Translation:HumansCells
    11. Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline. J Mol Cell Cardiol. 2021 09; 158:163-177. DeMarco KR, Yang PC, Singh V, Furutani K, Dawson JRD, Jeng MT, Fettinger JC, Bekker S, Ngo VA, Noskov SY, Yarov-Yarovoy V, Sack JT, Wulff H, Clancy CE, Vorobyov I. PMID: 34062207; PMCID: PMC8906354.
      View in: PubMed   Mentions: 5     Fields:    Translation:HumansCells
    12. Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane Thickness. J Phys Chem B. 2021 02 04; 125(4):1020-1035. Chen P, Vorobyov I, Roux B, Allen TW. PMID: 33493394.
      View in: PubMed   Mentions: 4     Fields:    Translation:Cells
    13. A Computational Pipeline to Predict Cardiotoxicity: From the Atom to the Rhythm. Circ Res. 2020 04 10; 126(8):947-964. Yang PC, DeMarco KR, Aghasafari P, Jeng MT, Dawson JRD, Bekker S, Noskov SY, Yarov-Yarovoy V, Vorobyov I, Clancy CE. PMID: 32091972; PMCID: PMC7155920.
      View in: PubMed   Mentions: 32     Fields:    Translation:HumansCells
    14. Selectivity filter modalities and rapid inactivation of the hERG1 channel. Proc Natl Acad Sci U S A. 2020 02 11; 117(6):2795-2804. Miranda WE, DeMarco KR, Guo J, Duff HJ, Vorobyov I, Clancy CE, Noskov SY. PMID: 31980532; PMCID: PMC7022143.
      View in: PubMed   Mentions: 21     Fields:    Translation:HumansCells
    15. Atomistic Simulations of Membrane Ion Channel Conduction, Gating, and Modulation. Chem Rev. 2019 07 10; 119(13):7737-7832. Flood E, Boiteux C, Lev B, Vorobyov I, Allen TW. PMID: 31246417.
      View in: PubMed   Mentions: 33     Fields:    Translation:HumansCells
    16. A demonstration of modularity, reuse, reproducibility, portability and scalability for modeling and simulation of cardiac electrophysiology using Kepler Workflows. PLoS Comput Biol. 2019 03; 15(3):e1006856. Yang PC, Purawat S, Ieong PU, Jeng MT, DeMarco KR, Vorobyov I, McCulloch AD, Altintas I, Amaro RE, Clancy CE. PMID: 30849072; PMCID: PMC6426265.
      View in: PubMed   Mentions: 1     Fields:    Translation:Humans
    17. Structural basis for antiarrhythmic drug interactions with the human cardiac sodium channel. Proc Natl Acad Sci U S A. 2019 02 19; 116(8):2945-2954. Nguyen PT, DeMarco KR, Vorobyov I, Clancy CE, Yarov-Yarovoy V. PMID: 30728299; PMCID: PMC6386684.
      View in: PubMed   Mentions: 37     Fields:    Translation:HumansCells
    18. Challenges and advances in atomistic simulations of potassium and sodium ion channel gating and permeation. J Physiol. 2019 02; 597(3):679-698. DeMarco KR, Bekker S, Vorobyov I. PMID: 30471114; PMCID: PMC6355641.
      View in: PubMed   Mentions: 16     Fields:    Translation:HumansCells
    19. Exploring the free-energy landscape of GPCR activation. Proc Natl Acad Sci U S A. 2018 10 09; 115(41):10327-10332. Alhadeff R, Vorobyov I, Yoon HW, Warshel A. PMID: 30257944; PMCID: PMC6187162.
      View in: PubMed   Mentions: 24     Fields:    Translation:Cells
    20. Sex, drugs, and funky rhythms. Heart Rhythm. 2018 04; 15(4):485-486. Vorobyov I, Clancy CE. PMID: 29605014.
      View in: PubMed   Mentions: 1     Fields:    
    21. Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations. Front Pharmacol. 2018; 9:26. DeMarco KR, Bekker S, Clancy CE, Noskov SY, Vorobyov I. PMID: 29449809; PMCID: PMC5799612.
      View in: PubMed   Mentions: 11  
    22. A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias. J Physiol. 2017 07 15; 595(14):4695-4723. Yang PC, Perissinotti LL, López-Redondo F, Wang Y, DeMarco KR, Jeng MT, Vorobyov I, Harvey RD, Kurokawa J, Noskov SY, Clancy CE. PMID: 28516454; PMCID: PMC5509858.
      View in: PubMed   Mentions: 23     Fields:    Translation:AnimalsCells
    23. Refining the treatment of membrane proteins by coarse-grained models. Proteins. 2016 Jan; 84(1):92-117. Vorobyov I, Kim I, Chu ZT, Warshel A. PMID: 26531155; PMCID: PMC4715722.
      View in: PubMed   Mentions: 23     Fields:    Translation:Cells
    24. Local anesthetic and antiepileptic drug access and binding to a bacterial voltage-gated sodium channel. Proc Natl Acad Sci U S A. 2014 Sep 09; 111(36):13057-62. Boiteux C, Vorobyov I, French RJ, French C, Yarov-Yarovoy V, Allen TW. PMID: 25136136; PMCID: PMC4246943.
      View in: PubMed   Mentions: 47     Fields:    Translation:Cells
    25. Ion conduction and conformational flexibility of a bacterial voltage-gated sodium channel. Proc Natl Acad Sci U S A. 2014 Mar 04; 111(9):3454-9. Boiteux C, Vorobyov I, Allen TW. PMID: 24550503; PMCID: PMC3948317.
      View in: PubMed   Mentions: 48     Fields:    Translation:Cells
    26. Ion-induced defect permeation of lipid membranes. Biophys J. 2014 Feb 04; 106(3):586-97. Vorobyov I, Olson TE, Kim JH, Koeppe RE, Andersen OS, Allen TW. PMID: 24507599; PMCID: PMC3945052.
      View in: PubMed   Mentions: 34     Fields:    Translation:Cells
    27. The different interactions of lysine and arginine side chains with lipid membranes. J Phys Chem B. 2013 Oct 10; 117(40):11906-20. Li L, Vorobyov I, Allen TW. PMID: 24007457; PMCID: PMC6548679.
      View in: PubMed   Mentions: 96     Fields:    Translation:Cells
    28. The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid Bilayers. J Chem Theory Comput. 2012 Feb 14; 8(2):618-28. Vorobyov I, Bennett WF, Tieleman DP, Allen TW, Noskov S. PMID: 26596610.
      View in: PubMed   Mentions: 14     Fields:    
    29. The role of membrane thickness in charged protein-lipid interactions. Biochim Biophys Acta. 2012 Feb; 1818(2):135-45. Li LB, Vorobyov I, Allen TW. PMID: 22063722.
      View in: PubMed   Mentions: 31     Fields:    Translation:Cells
    30. On the role of anionic lipids in charged protein interactions with membranes. Biochim Biophys Acta. 2011 Jun; 1808(6):1673-83. Vorobyov I, Allen TW. PMID: 21073855.
      View in: PubMed   Mentions: 18     Fields:    Translation:Cells
    31. Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types. J Phys Chem B. 2010 Jun 17; 114(23):7830-43. Klauda JB, Venable RM, Freites JA, O'Connor JW, Tobias DJ, Mondragon-Ramirez C, Vorobyov I, MacKerell AD, Pastor RW. PMID: 20496934; PMCID: PMC2922408.
      View in: PubMed   Mentions: 1701     Fields:    Translation:Cells
    32. Electrostatics of deformable lipid membranes. Biophys J. 2010 Jun 16; 98(12):2904-13. Vorobyov I, Bekker B, Allen TW. PMID: 20550903; PMCID: PMC2884252.
      View in: PubMed   Mentions: 22     Fields:    Translation:Cells
    33. The electrostatics of solvent and membrane interfaces and the role of electronic polarizability. The Journal of Chemical Physics. 2010 May 14; 132(18):185101. Vorobyov VI, Allen AT. .
      View in: Publisher Site   Mentions:
    34. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J Comput Chem. 2010 Mar; 31(4):671-90. Vanommeslaeghe K, Hatcher E, Acharya C, Kundu S, Zhong S, Shim J, Darian E, Guvench O, Lopes P, Vorobyov I, Mackerell AD. PMID: 19575467; PMCID: PMC2888302.
      View in: PubMed   Mentions: 1853     Fields:    Translation:Cells
    35. Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field. J Chem Theory Comput. 2010; 6(3):774-786. Yu H, Whitfield TW, Harder E, Lamoureux G, Vorobyov I, Anisimov VM, Mackerell AD, Roux B. PMID: 20300554; PMCID: PMC2838399.
      View in: PubMed   Mentions: 110     Fields:    
    36. Assessing atomistic and coarse-grained force fields for protein-lipid interactions: the formidable challenge of an ionizable side chain in a membrane. J Phys Chem B. 2008 Aug 14; 112(32):9588-602. Vorobyov I, Li L, Allen TW. PMID: 18636764.
      View in: PubMed   Mentions: 42     Fields:    
    37. Potential of mean force and pKa profile calculation for a lipid membrane-exposed arginine side chain. J Phys Chem B. 2008 Aug 14; 112(32):9574-87. Li L, Vorobyov I, Allen TW. PMID: 18636765.
      View in: PubMed   Mentions: 50     Fields:    
    38. Chapter 15 Charged Protein Side Chain Movement in Lipid Bilayers Explored with Free Energy Simulation. . 2008 Jan 1; 60:405-459. Li LL, Vorobyov VI, Dorairaj DS, Allen AT. .
      View in: Publisher Site   Mentions:
    39. Is arginine charged in a membrane? Biophys J. 2008 Jan 15; 94(2):L11-3. Li L, Vorobyov I, MacKerell AD, Allen TW. PMID: 17981901; PMCID: PMC2157258.
      View in: PubMed   Mentions: 46     Fields:    Translation:Cells
    40. Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers. J Chem Theory Comput. 2007 May; 3(3):1120-33. Vorobyov I, Anisimov VM, Greene S, Venable RM, Moser A, Pastor RW, MacKerell AD. PMID: 26627431.
      View in: PubMed   Mentions: 74     Fields:    
    41. Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model. J Chem Theory Comput. 2007; 3(6):1927-1946. Anisimov VM, Vorobyov IV, Roux B, Mackerell AD. PMID: 18802495; PMCID: PMC2542883.
      View in: PubMed   Mentions: 65     Fields:    
    42. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator. J Chem Theory Comput. 2006 Nov; 2(6):1587-97. Harder E, Anisimov VM, Vorobyov IV, Lopes PE, Noskov SY, MacKerell AD, Roux B. PMID: 26627029.
      View in: PubMed   Mentions: 66     Fields:    
    43. A polarizable model of water for molecular dynamics simulations of biomolecules. Chemical Physics Letters. 2006 Jan 1; 418(1-3):245-249. Lamoureux LG, Harder HE, Vorobyov VI, Roux RB, MacKerell MA. .
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    44. Polarizable empirical force field for alkanes based on the classical Drude oscillator model. J Phys Chem B. 2005 Oct 13; 109(40):18988-99. Vorobyov IV, Anisimov VM, MacKerell AD. PMID: 16853445.
      View in: PubMed   Mentions: 80     Fields:    
    45. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator. J Chem Theory Comput. 2005 Jan; 1(1):153-68. Anisimov VM, Lamoureux G, Vorobyov IV, Huang N, Roux B, MacKerell AD. PMID: 26641126.
      View in: PubMed   Mentions: 89     Fields:    
    46. Glycero- versus sphingo-phospholipids: correlations with human and non-human mammalian lens growth. Exp Eye Res. 2003 Jun; 76(6):725-34. Yappert MC, Rujoi M, Borchman D, Vorobyov I, Estrada R. PMID: 12742355.
      View in: PubMed   Mentions: 42     Fields:    Translation:HumansAnimals
    47. Energetic and Topological Analyses of Cooperative sH- and pH-Bonding Interactions. The Journal of Physical Chemistry A. 2002 Nov 1; 106(44):10691-10699. Vorobyov VI, Yappert YM, DuPré DD. .
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    48. Hydrogen Bonding in Monomers and Dimers of 2-Aminoethanol. The Journal of Physical Chemistry A. 2002 Jan 1; 106(4):668-679. Vorobyov VI, Yappert YM, DuPré DD. .
      View in: Publisher Site   Mentions:
    49. Orbital interactions in stable and metastable conformations of the dimethylphosphate anion. Computational and Theoretical Chemistry. 2001 Jul 1; 544(1-3):91-109. DuPré DD, Vorobyov VI, Yappert YM. .
      View in: Publisher Site   Mentions:
    50. Conformational studies of sphingolipids by NMR spectroscopy. II. Sphingomyelin. Biochim Biophys Acta. 2000 Aug 25; 1467(2):326-37. Talbott CM, Vorobyov I, Borchman D, Taylor KG, DuPré DB, Yappert MC. PMID: 11030591.
      View in: PubMed   Mentions: 34     Fields:    Translation:AnimalsCells