Professor Irene Yarovsky

Position

Professor

School /
Work Unit

Aerosp Mech & Manuf Eng

Contact Details

+(61 3) 9925 2571

irene.yarovsky@rmit.edu.au

Location

Building: 14
Level: 7
Room: 4

City Campus

College/Portfolio

Science, Engineering & Health

Irene Yarovsky

Qualifications

  • PhD (Computer Simulation of Hydrophobic solute-ligand interactions), Monash University, 1994
  • Master of Science (Applied Mathematics - Distinction), Moscow Institute of Technology, 1985
  • Bachelor of Science (Applied Mathematics), Moscow Institute of Technology, 1983

Summary of academic activities

Research interests

Theoretical computer simulations of the structure and properties of matter

Current and recent projects

Life Sciences

Materials

Recent publications

Book Chapters

  • Application of Molecular Simulation to Coatings Design, G. Yiapanis, D. J. Henry, E. J. Evans and I. Yarovsky, in "Nanotechnologyin Australia: Showcasing Early Career Research", Eds. D. M. Kane, A. P. Micolich and J. R. Rabeau, ISBN: 9789814310024, Pan Stanford Publishing, 2011
  • Metal Surfaces and Interfaces: Properties from Density Functional Theory, I. Yarovsky, M.J.S. Spencer, I.K.Snook, in “ComputationalMethods for Large Systems: Electronic Structure approaches forBiotechnology and Nanotechnology”, Ed. J. R. Reimers, ISBN: 978-0-470-48788-4, John Wiley & Sons, 2011

Refereed Journal Papers

  • Amphiphilic amino acids: a key to adsorbing proteins to nanopatterned surfaces?, A. Hung, M. Mager, M. Hembury, F. Stellacci, M. M. Stevens, I. Yarovsky, Chem. Sci., 4 (2013) 928 - 937, Edge article featured on thefront cover.
  • Molecular Interactions behind the Synergistic Effect in Mixed Monolayers of 1-Octadecanol and its Alkoxy Ethanol, D. N.H. Tran, E. L. Prime, M. Plazzer, A.H.M. Leung, G. Yiapanis, A. Christofferson, I. Yarovsky, G. G. Qiao, D. H. Solomon, J Phys. Chem B, accepted for publication, 28 Feb 2013
  • Surface Crosslinking Effects on Contamination Resistance of Functionalised Polymers, L. A. Shaw, G. Yiapanis, D.J. Henry, S. MacLaughlin, E.Evans and I. Yarovsky, Soft Matter, 9 (2013) 1798-1806
  • "Janus" cyclic peptides: a new approach to amyloid fibril inhibition?, N. Todorova, L. Yeung, A. Hung, I. Yarovsky, PLoS ONE 8(2): e57437 (2013)
  • Amphiphilic amino acids: a key to adsorbing proteins to nanopatterned surfaces?, A. Hung, M. Mager, M. Hembury, F. Stellacci, M. M. Stevens, I.Yarovsky, Chem. Sci., 4 (2013) 928 - 937, Edge article featured on the front cover.
  • Effect of Substrate on the Mechanical Response and Adhesion of PEGylated Surfaces: Insights from All-Atom Simulations, G. Yiapanis, D.J. Henry, S.MacLaughlin, E.Evans and I. Yarovsky, Langmuir 28 (2012) 1726 17272
  • Rational design of monolayers for improved water evaporation mitigation, E. L. Prime, D. N.H. Tran, M. Plazzer, D. Sunartio, A. H.M. Leung, , G. Yiapanis, S. Baoukina, I. Yarovsky, G. G. Qiao, D. H. Solomon, Colloidsand Surfaces A, 415 (2012) 47-58
  • Cyclic peptide inhibitor of apoC-II peptide fibril formation: mechanistic insight from NMR and molecular dynamics analysis, M. D. W. Griffin, L. Yeung, A. Hung, N. Todorova, Y.F Mok, J.A. Karas, P. R. Gooley, I. Yarovsky, G. J. Howlett, J. Mol. Biol., 416 (2012) 642-655.
  • Interaction of hydrogen with ZnO nanopowders - evidence of hydroxyl group formation, K. W. J. Wong, M. R. Field, J. Z. Ou, K. Latham, M. J. S. Spencer, I. Yarovsky and K. Kalantar-zadeh, Nanotechnology, 23 (2012) 015705-015713
  • Surface defects on ZnO nanowires: implications for design of sensors, M. J. S. Spencer, K. Wong, I. Yarovsky, J. Phys.: Condens. Matter, 24 (2012) 305001-305013
  • Ordering Surfaces on the Nanoscale: implications for protein adsorption, A. Hung, S. Mwenifumbo, M. Mager, J. Kuna, M. Hembury, F. Stellacci, I.Yarovsky and M. M. Stevens, Journal of the American Chemical Society,133 (5) (2011) 1438–1450
  • A structural model for apolipoprotein C-II amyloid fibrils: experimental characterisation and Molecular Dynamics simulations, C. L. Teoh, C. L.L. Pham, N. Todorova, A. Hung, C. Lincoln, E. Lees, Y. H. Lam, K. J. Binger, N. Thomson, S. E. Radford, T. Smith, S. A. Muller, M. D. Griffin, I.Yarovsky, P. R. Gooley, G. J. Howlett, J. Mol. Biol. 405 (2011) 1246-1266
  • Role of Hydrogen in Dimerizaton of Aluminium Clusters – A Theoretical Study, A. Varano, D.J. Henry and I. Yarovsky, J. Phys.Chem. C, 115 (2011) 7734-7743
  • Interaction of hydrogen with zinc oxide nanorods - why the spacing is important?, M.J.S. Spencer, I. Yarovsky, W. Wlodarski, K. Kalantar-zadeh, Nanotechnology, 22 (2011) 135704-135710
  • Comparative Study of Common Forcefields for Modelling Organic Monolayers on Water, M. B. Plazzer, D. J. Henry, G. Yiapanis, I. Yarovsky, J Phys ChemB, 115 (2011) 3964-3971
  • Comb Polymers: are they the answer to monolayer stability?, E.L. Prime, D.J. Henry, I. Yarovsky, G.G. Qiao, D.H. Solomon, Colloids and Surfaces A: Physicochem. Eng. Aspects,384 (2011) 482– 489
  • Nanomaterials in biological environment: a review of computer modelling studies, A.J. Makarucha, N. Todorova and I. Yarovsky, Eur. Biophysics Journal, 40 (2011)103-115
  • Inhibition of peptide aggregation by lipids: insights from coarse-grained molecular simulations, A. Hung and I. Yarovsky, Journal of Molecular Graphics and Modelling, 29 (2011) 597-607
  • Structure, Bonding and Reactivity in Aluminium Nanoclusters: Insights from Regional DFT, D. Henry, P. Szareka, K. Hirai, K. Ichikawa, A. Tachibana and I.Yarovsky, J Phys Chem C 115 (2011) 1714-1723
  • Gap Junction Hemichannel Interactions with Zwitterionic Lipid, Anionic Lipid and Cholesterol: Molecular Simulation Studies, A. Hung and I. Yarovsky, Biochemistry, 50 (2011) 1492-1504
  • Computational investigation on the effects of mutation on the amyloidogenic ApoC-II(60-70) monomers, N. Todorova, A. Hung, M.D.W. Griffin, G. J. Howlett, and I. Yarovsky, Phys Chem Chem Phys 12 (2010) 14762-14774
  • Adsorption of NO2 on oxygen deficient Zn (2110) surface for gas sensing applications: a DFT study, M. Breedon, M. J.S. Spencer, I. Yarovsky, J Phys. Chem C., 114 (2010) 16603-16610
  • Lipid concentration effects on the amyloidogenic apoC-II60-70 peptide: a computational study, N.Todorova, A. Hung, and I. Yarovsky, J Phys Chem B, 114 (2010) 7974-7982
  • Adsorption of NO2, NO, O and N on the ZnO(1010) surface, M.J.S. Spencer and I. Yarovsky, J Phys Chem C, 114(2010) 10881-10893
  • Monolayer Structure and Evaporation Resistance: A Molecular Dynamics Study of Octadecanol on Water, D. J. Henry, V. I. Dewan, E.L. Prime, G. Qiao, D.H. Solomon and I. Yarovsky, J. Phys. Chem. B, 114 (2010) 3869-3878
  • A DFT Study of H Adsorption on Magnesium-Doped Aluminium Clusters, A. Varano, D. J. Henry and I. Yarovsky, J. Phys.Chem. A, 114 (2010) 3602-3608
  • Density Functional Theory Modelling of ZnO(1010) and (2110) surfaces: structure, properties and adsorption of N2O, M.J.S. Spencer, K.W.J. Wong, and I. Yarovsky, Materials Chemistry and Physics, 119 (2010) 505-514
  • A Molecular Dynamics Study of Nano-indentation of polyester surface and the effect of surface crosslinking on hardness, G. Yiapanis, D. J. Henry, E.J. Evans and I. Yarovsky, J. Phys. Chem. C, 114 (2010) 478-486
  • Adsorption of NO and NO2 on the ZnO(2110) surface: a DFT study, M. Breedon, M.J.S. Spencer, and I. Yarovsky, Surface Science, 603 (2009) 3389-3399
  • The effect of oxidation and mutation on the conformational dynamics and fibril assembly of amylodogenic peptides derived from apolipoprotein C-II, F.S. Legge, K.J. Binger, M.D.W.Griffin, G.J. Howlett, D. Scanlon, H. Treutlein and I. Yarovsky, J. Phys. Chem. B 113(2009) 14006-14014
  • Lipids enhance apoC-II derived amyloidogenic peptide dimerisation but inhibit fibril formation, A. Hung, M. Griffith, G.J. Howlett, and I. Yarovsky, J. Phys.Chem. B 113 (2009) 9447-9453
  • First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminium Clusters, D.J. Henry, A.Varano, I. Yarovsky, J. Phys. Chem. A, 113 (2009) 5832-5837
  • Dissociative adsorption of Hydrogen molecule on Aluminium clusters: effect of charge and doping, D. J. Henry and I. Yarovsky, J. Phys. Chem. A, 113 (2009) 2565-2571
  • Exploring the folding free energy landscape of insulin using Bias Exchange Metadynamics, N. Todorova, F. Marinelli, S. Piana and I. Yarovsky, J. Phys. Chem. B, 113 (2009) 3556-3564
  • Adsorption of atomic Nitrogen and Oxygen on ZnO(2110) surface: a DFT study, M. Breedon, M.J.S. Spencer, I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144208
  • Comparison of EAM potentials for small Al cluster simulations, A. Budi, D. Henry, J. D. Gale and I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144206.
  • Effects of Oxidation, pH, and Lipids on an Amyloidogenic Peptide Structure: Implications for Fibril Formation? A. Hung, M. Griffith, G. Howlett, and I. Yarovsky, European Biophysics Journal, 38 (2008) 99-110
  • Molecular Dynamics Study of Polyester Surfaces and Fullerene Particles in Aqueous Environment, G. Yiapanis, D.J. Henry, E.J. Evans and I. Yarovsky, J. Phys. Chem. C, 112(2008)18141
  • Systematic comparison of empirical forcefields for Molecular Dynamics Simulation of Insulin, N. Todorova, F. S. Legge, H. Treutlein, and I. Yarovsky, J. Phys. Chem. B, 112 (2008)11137-11146
  • Performance of numerical Basis Set DFT for Aluminium clusters, D. Henry, A. Varano, and I. Yarovsky, J. Phys. Chem. A, 112 (2008) 9835-9844
  • Comparative study of insulin chain B in isolated and monomeric environments under applied external stress, A. Budi, S. Legge, H. Treutlein and I. Yarovsky, J. Phys. Chem. B, 112 (2008) 7916-7924
  • Ab initio molecular dynamics study of H2S dissociation on Fe (100) surface, M.J.S. Spencer, N. Todorova and I.Yarovsky, Surface Science, 602 (2008) 1547-1553
  • HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials, G. Opletal, T.C. Petersen, B.O’Malley, I.K.Snook, D.G. McCulloch, I. Yarovsky, Comp. Phys. Comm., 178 (2008) 777
  • Molecular Dynamics Simulations of a fibrillogenic peptide derived from apoC-II, F. S. Legge, H. Treutlein, G. Howlett, and I. Yarovsky, Biophysical Chemistry, 130 (2007) 102-113
  • Ab initio molecular dynamics study of H2S dissociation on Fe (110) surface, M.J.S. Spencer and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 16372-16378
  • Effect of ageing on interfacial adhesion of polyester and carbon based particles: a Classical Molecular Dynamics Study, G. Yiapanis, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 6465
  • Effect of frequency on insulin response to electric field stress, A. Budi, S. Legge, H. Treutlein and I. Yarovsky, J. Phys. Chem. B, 111 (2007) 5748
  • Density Functional Theory Study of Hydrogen Adsorption on Al12 cages, A. Goldberg, I. Yarovsky, Phys. Rev. B, 75 (2007) 195403-195413
  • A Molecular Dynamics study of siloxane diffusion in a polyester-melamine solution, D. Henry, E. Evans and I. Yarovsky, Polymer, 48 (2007) 2179-2185.
  • The Effect of Surface Composition and Atomic Roughness on Interfacial Adhesion between Polyester and Amorphous Carbon, G. Yiapanis, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 3000-3009.
  • Curved-surface atomic modelling of nanoporous carbon, T. C. Petersen, I. K. Snook, I. Yarovsky, D.G. McCulloch, B. O’Malley, J. Phys. Chem. C, 111 (2007) 802-812.
  • Ab initio study of S dynamics on iron surfaces, N. Todorova, M. J.S. Spencer, and I. Yarovsky, Surface Science , 601 (2007) 665-671.
  • Density Functional Theory Study of Hydrogen Bonding in Ionic Molecular Materials, N. Benedek, K. Latham, I. Snook, I. Yarovsky, J. Phys. Chem. B, 2006, 110, 19605-19610
  • Colorbond® meets Nanotech: understanding coating’s interactions with the environment, I. Yarovsky, D. Henry, G. Yiapanis, E. Evans, Chemistry in Australia, 2006, 73, 3, 11-13. Feature article (invited).
  • Classical Molecular Dynamics Study of [60]Fullerene Interactions with Silica and Polyester Surfaces, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem B., 2006, 110, 15963-15972.
  • Protein Flexibility: Multiple Molecular Dynamics Simulations of Insulin Chain B, S. Legge, A. Budi, H. Treutlein, and I. Yarovsky, Biophysical Chemistry, 2006, 119, 146-157.
  • Effect of S arrangement on Fe(110) properties at 1/3 monolayer coverage: a DFT study, M.J.S.Spencer, I.K.Snook and I. Yarovsky, J.Phys. Chem. B, 2006,110, 956-962
  • Monte Carlo based modelling of carbon Nanostructured surfaces, T. Petersen, I. Yarovsky, D. McCulloch, I. Snook, Phys. Rev. B, 2005, 72, 125417-125429
  • Electric Field Effects on Insulin Chain B Conformation, A. Budi, S. Legge, H. Treutlein, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 22641-22648.
  • Adhesion between graphite and modified polyester surfaces: a theoretical study, D. Henry, G. Yiapanis, E.Evans and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 17224-17231.
  • Effect of S contamination on properties of Fe(100) surfaces, S.G. Nelson, M.J.S. Spencer, I.K. Snook and I. Yarovsky, Surface Science, 2005, 590, 63-75.
  • Effect of Sulfur coverage on Fe(110) Adhesion: a DFT study, M.J.S.Spencer, I.K. Snook, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 10204-10212.
  • Coverage –dependant Adsorption of Atomic Sulfur on Fe(110) surface: a DFT Study, M.J.S.Spencer, I.K. Snook, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 9604-9612.
  • Theoretical Study of Adhesion between Graphite, Polyester and Silica Surfaces, D.J. Henry, C. A. Lukey, E.J. Evans, and I. Yarovsky, Molecular Simulation, 2005, 31, 449-455.
  • A systematic DFT geometry optimisation study of perovskite and hexagonal phases of BaTiO3, T.Colson, M.Spencer, and I.Yarovsky, Computational Materials Science, 2005, 34, 157-165.
  • DFT study of hydrogen adsorption on Al13 cluster, I. Yarovsky, A. Goldberg, Molecular Simulation, 2005, 31, 475-482.
  • The structure of disordered carbon solids using a Hybrid Reverse Monte Carlo algorithm, G. Opletal, T. Petersen, D. McCulloch, I. Snook, and I. Yarovsky, J. Phys. Condensed Matter, 2005, 17, 1-12.
  • Prediction of liquid crystalline properties of poly(1,4-phenylene sebacate-oxybenzoate) by Monte Carlo simulation, D. Pavel, I. Yarovsky, R. Shanks, Polymer, 2005, 46, 2003-2010.
  • Application of Numerical Basis Sets to Hydrogen Bonded Systems: a DFT study, N. Benedek, I. Snook, K. Latham, and I. Yarovsky, J. Chem. Phys., 2005, 122, 144102-144110.
  • Refinements in the Collection of Energy Filtered Electron Diffraction Patterns from Disordered Materials, T.C. Petersen, W.E.McBride, D.G. McCulloch, I.K. Snook, and I.Yarovsky, Ultramicroscopy, 2005, 103/4, 275-283
  • Quantum Monte Carlo Study of the Water Molecule: a Preliminary Investigation, N. Benedek, I. Yarovsky, K. Latham, I. Snook, Australian Journal of Chemistry, 2004, 57, 1229-1232
  • Microstructure Of An Industrial Char By Diffraction Techniques and RMC Modelling, T. Petersen, I. Yarovsky, I. Snook, D. G. McCulloch, G. Opletal, Carbon, 2004, 42, 2457-2469
  • Effect of Sulfur Impurity on Fe (110) adhesion: a DFT study, M.Spencer, I.Snook, and I.Yarovsky, J. Phys. Chem. B, 2004, 108, 10965-10972
  • ‘Exact’ Surface Free Energies of Iron Surfaces Using a Modified Embedded Atom Method Potential and λ-integration, G.Grochola, S. Russo, I.Yarovsky, I.Snook, J. Chem. Phys., 2004, 120, 3425-3430.
  • Effect of External Stresses on Protein Conformation: a Computer Modelling study, A. Budi, S. Legge, H. Treutlein, and I. Yarovsky, European Biophysics Journal, 2004, 33, 121-129.
  • Density Functional Theory Studies of Xanthate Adsorption on the Pyrite FeS2 (100) Surface, A.Hung, I.Yarovsky, S. Russo, Phil. Mag. Letters., 2004, 84, 175-182.
  • First Principles Study of Hydrogen Bond in Mixed Ligand Copper Organophosphonates, N.A. Benedek, M.J.Spencer, K. Latham, and I.Yarovsky, Chem. Phys. Letters, 2003, 387, 400-405.
  • Atomistic Simulation of polymer interactions with colloidal particles in aqueous solution, H.C.Lay, M.Spencer, E. Evans and I. Yarovsky, J. Phys. Chem. B, 2003, 107, 9681-9691.
  • Sulfur adsorption on Fe (110) surface: a DFT study, M.Spencer, A.Hung, I.Snook, and I.Yarovsky, Surface Science, 2003, 540, 420-430.
  • Iron Surfaces: Pathways to interfaces, M.Spencer, A.Hung, I.Snook, and I.Yarovsky, Surface Reviews and Letters, 2003, 10, 169-174.
  • Structural analysis of carbonaceous solids, using an adapted Reverse Monte Carlo algorithm, T. Petersen, I.Yarovsky, I.Snook, D.McCulloch, G.Opletal, Carbon, 2003, 41, 2405-2413.
  • Density Functional Theory Studies of Xanthate Adsorption on the Pyrite FeS2 (110) and (111) Surfaces, A.Hung, I.Yarovsky, S. Russo, J.Chem.Phys., 2003, 118, 6022-6029.
  • Effect of water concentration on sol formation in synthesis of organic inorganic polymer hybrid materials, H.C.Lay and I. Yarovsky, Molecular Simulation, 2003, 29, 231-233.
  • Thermal behavior and molecular simulation of liquid crystalline polymers containing a pentamethylenic spacer, N.Hurduc, I.Yarovsky, R.Shanks, D.Pavel, Computational Materials Science, 2003, 27, 393-402.
  • Further studies of iron adhesion: (111) surfaces, M.Spencer, A.Hung, I.Snook, and I.Yarovsky, Surface Science, 2002, 515, 464-468.
  • Density Functional Theory Studies of Pyrite FeS2 (111) and (210) surfaces, A.Hung, J.Muscat, I.Yarovsky, S. Russo, Surface Science, 2002, 520, 111-119.
  • Density Functional Theory Studies of Pyrite FeS2 (100) and (110) surfaces, A.Hung, J.Muscat, I.Yarovsky, S. Russo, Surface Science, 2002, 513, 511-524.
  • Universal simulation method to compute surface and interfacial free energies of disordered solids, G.Grochola, S. Russo, I.Snook, and I.Yarovsky, J.Chem.Phys., 2002, 117, 7685-7690.
  • New lambda integration method to compute surface free energies of disordered surfaces, G.Grochola, S. Russo, I.Snook, and I.Yarovsky, J.Chem.Phys., 2002, 117, 7676-7684.
  • Density Functional Theory Study of Relaxation and Energy of Iron surfaces, M.Spencer, A.Hung, I.Snook, and I.Yarovsky, Surface Science, 2002, 513, 389-398.
  • Characterisation of metallurgical chars by small angle neutron scattering, I.Snook, I.Yarovsky, H. Hanley, M.Y.Lin, D.Mainwaring, H.Rogers, P.Zulli, Energy and Fuel, 2002, 15, 1009-1015.
  • Investigation of lignin-water interactions by molecular simulation, T.Vu, A.Chaffee, and I.Yarovsky, Molecular Simulation, 2002, 28, 981-991.
  • Hybrid approach for generating realistic amorphous carbon structure using Metropolis and Reverse Monte Carlo, G.Opletal, T.Petersen, B.O’Malley, I.Snook, D.McCulloch, N. Marks, and I.Yarovsky, Molecular Simulation, 2002, 28, 927-938.
  • Atomistic simulation of the sol formation during synthesis of Organic/Inorganic Hybrid Materials, I. Yarovsky, E. Evans, Molecular Simulation, 2002, 28, 993-1004.
  • On simulation methods to compute surface and interfacial free energies of disordered solids, G.Grochola, S. Russo, I.Snook, and I.Yarovsky, J.Chem.Phys., 2002, 116 (20), 8547-8555.
  • First Principles Study of Metallic Iron Interfaces, A. Hung, I. Yarovsky, J. Muscat, S. Russo, I. Snook, R.O.Watts, Surface Science, 2002, 501, 261-269.
  • Computer Simulation of Structure and properties of crosslinked polymers: application to epoxy resins, I. Yarovsky, E.Evans, Polymer, 2002, 43, 963-969.
  • First Principles Studies of Pyrite FeS2, J.Muscat, A.Hung, S. Russo, and I.Yarovsky, Phys. Rev.B, 2002, 65, 54107-54119.