Dr Adam Skelton

Dr Adam Skelton


Dr Adam Skelton



(031) 260







 Research Interests  

  •  Classical, ab-initio and Coarse grained molecular dynamics
  •  Molecular modeling of the transport of ions through lipid bilayers and channels
  •  Drug Design – Homology Modeling, Molecular Docking, Virtual Screening
  •  Peptide-surface and protein-surface interface.
  •  Peptide and protein conformation, energetics and statistics.
  •  Surface-water interface and dissociation of water on oxide surfaces.
  •  The interpretation X-ray reflectivity data using simulation.
  •  Force field derivation and validation.
  •  Electronic structure of molecules.
  •  Reactive force-fields (ReaxFF).
 Biosketch Dr Adam Skelton is an expert in a range of molecular modeling techniques, mostly centered on classical molecular dynamics and quantum mechanical calculations.  He graduated with a master’s in Chemistry from the University of Cardiff, UK in 2002.  He performed his PhD, at Warwick University, UK, in Chemistry, from 2004 to 2008 in molecular modeling of the interactions between biomolecules and inorganic surfaces.  From 2008 to 2011 he started his postdoctoral studies at the department of Chemical Engineering at Vanderbilt University, USA, performing molecular modeling research on quartz/water/electrolyte interactions.  From 2011 to 2012 he moved to the University of Dayton to perform research on molecular modeling of lipid bilayers and ion channelsand ab initio calculations of silica cages.   He moved to the University of KwaZulu-Natal to perform research in drug design and molecular modeling of biological systems. 

 He is currently appointed as a lecturer in the school of Health Sciences.  His research interests are modeling synthetic channels in lipid bilayers, simulating the interaction between biological molecules with inorganic surfaces and modeling biological systems.

Researchgate Profile

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List of Publications

Total number of papers – 27
Total citations – 193
Sum of impact factors – 74.825
Highest impact factor – 5.90
Highest number of citation for a single paper – 61

H-index – 7

Number of citations taken from web of science

  1. Computer simulations of quartz (101)-water interface over a range of pH values, O. Kroutil, Z. Chval, A. A. Skelton and M. Predota, Journal of Physical Chemistry C, In Print, SCI IF:4.835
  2. Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine (CQ) resistance transporter (PfCRT) model, S. K. Patel, V. M. Khedkar, P. C. Jha,Y. T. Jasrai, H. A.Pandya. L-B. George, H. N. Highland, A. Skelton Journal of Biomolecular Structure and Dynamics, 18:1-30, [postdoctoral supervision], SCI IF:2.98
  3. All-Atom Molecular Dynamics Simulations of an Artificial Sodium Channel in a Lipid Bilayer: the Effect of Water Solvation/Desolvation of the Sodium Ion, A. A. Skelton, V.M. Khedkar and J. R. Fried, Journal of Biomolecular Structure and Dynamics accepted, [first and corresponding author], SCI IF:2.98
  4. Molecular dynamics simulations and conformational analysis of amphipilic, catalytically active peptides, B. Honarparvar, A. A. Skelton, Journal of Molecular Modeling, 21 (4), 1-12, 2015 [intellectual, writing and data collection], SCI IF:1.87
  5. Nucleophilic substitution of meta and para substituted benzylamines with benzyl bromide in methanol medium, R.Sanjeev, V. Jagannadham, A. A Skelton International Journal of Chemical KineticsAsian Journal of Chemistry, 47, 36-41. 2015.20890 [postdoctoral supervision], SCI IF:1.57
  6. Application of Non-Linear Hammett Relationship to Surface Tensions and Dipole Moments in Estimating the Associative Behavior of Phenols: A Chemical Educational Article to Graduate Students, R. Sanjeev, V. Jagannadham, A. A. Skelton and R. Veda Vrath, Asian Journal of Chemistry, In Press [postdoctoral supervision]SCI IF:0.35
  7. Ion pairing with linoleic acid simultaneously enhances encapsulation efficiency and antibacterial activity of vancomycin in solid lipid nanoparticles, R. S. Kalhapure,C. Mocktar, D. R. Sikwal,S. J. Sonawane,M. K. Kathiravan, A. Skelton, T. Govender Colloids Surf B – Biointerfaces 17, 303-311, 2014 [Provided simulation data, collaboration], SCI IF:4.28
  8. A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolase, N. Mhlongo, A. A. Skelton, G. Kruger, I. H. Williams, M. E. S. Soliman, Protein: structure, function and bioinformatics 18, 1747-1755, 2014 [Writing and scientific input], SCI IF:3.34
  9. Target-bound generated pharmacophore model to improve the pharmacophore-based virtual screening: identification of G-protein coupled human CCR2 receptors inhibitors as anti-inflammatory drugs, A. A. Skelton, Y. R. Maharaj and M. E. S. Soliman Cellular and Molecular Bioengineering bf 45-57, 2014, [First author paper] 1 citation, SCI IF: 1.23
  10. Adsorption of RGD Tripeptide onto the Negatively Charged Rutile (110) Mediated by Cations: the Effect of Surface Hydroxylation Chunya Wu, M. Chen, A. A. Skelton, P. T. Cummings and T. Zhang ACS Applied Materials and interfaces 5, 2567, 2013, [intellectual input, editing of paper, supervision of student] number of citations 5, SCI IF:5.90
  11. The water-channel forming ability of heptapeptide-based anion channels: insights from molecular dynamics simulations, J.B. Burkhardt, A. A. Skelton and J. R Fried Soft Matter bf 9, 4444, 2013, [supervised student, editing and intellectual contribution], SCI IF:4.15
  12. 12. Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation (ADMP) J. L. Kroger, J. R. Fried, A. A. Skelton, International Journal of Quantum Chemistry 113, 63-70, 2013, [supervised student, editing and intellectual contribution] number of citations 1, SCI IF:1.17
  13. The Insertion of Gas Molecules into Silsesquioxane cages: Understanding the Energetics and Electronic Structure Using Quantum Chemical Calculations A. A. Skelton and J. R Fried, J. Phys. Chem. Chem. Phys., 15 (12), 4341,2013, [first author paper], SCI IF:4.20
  14. A New Hypothesis for the Dissolution Mechanism of Silicates J.D. Kubicki, A.V. Bandura, A. A. Skelton, J.O. Sofo, J. Phys. Chem C. . 116, 17479, 2012 [provided data and editing], number of citations 9, SCI IF:4.84
  15. Modeling the interaction between integrin-binding peptide (RGD) and rutile surface: the effect of cation mediation on Asp adsorption. C. Wu, A. A. Skelton, , M. Chen, L. Vlcek, P. T. Cummings, Langmuir, 28, 2799, 2012 [intellectual input, editing of paper, supervision of student] number of citations 7, SCI IF:4.38
  16. Modeling the interaction between RGD and titania: the effect of Na+ on peptide binding. C. Wu, A. A. Skelton, M. Chen, L. Vlcek, P. T. Cummings, J. Phys. Chem. C, 115 (45) 22375, 2011. [intellectual input, editing of paper, supervision of student] number of citations 7, SCI IF:4.84
  17. The Rutile (110)-Water Interface: A Comment on “Structure and Dynamics of LiquidWater on Rutile (110) by L.-M. Liu, C. Zhang, G. Thornton and A. Michaelides”. D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. Predota, N. Kumar, J. D. Kubicki, P. R. Kent, L. Vlcek, M. L. Machesky, P. A. Fenter, P. T. Cummings, L. M, Anovitz, A. A. Skelton, J. Rosenqvist, Phys. Rev. B. Phys. Rev. B, 85 (16) 167401, 2012 [ editing and provided data] number of citations 12, SCI IF:3.66
  18. Investigating the Quartz(1010)/Water Interface using Classical and Ab initio Molecular dynamics. A. A. Skelton, D. J. Wesolowski and P. T. Cummings, Langmuir, 27 (14) 8700, 2011. [First author paper – simulation and writing paper] number of citations 19, SCI IF:4.38
  19. Direct and Quantitative Comparison of Simulated Density Profiles to High Resolution X-ray Data. P. Fenter, S. S. Lee, A. A. Skelton and P. T. Cummings. Journal of Synchrotron Radiation. 18, 257-265, 2011. [Provided data and editing of paper] number of citations 6, SCI IF:2.19
  20. Simulations of the Quartz(1011)/Water Interface: A Comparison of Classical Force Fields, Ab initio Dynamics and X-ray Reflectivity Experiments. A. A. Skelton, J. D. Kubicki, P. Fenter, D. J. Wesolowski and P. T. Cummings, J. Phys. Chem. C, 115 (5), 2076, 2011. [first author, Simulation and writing paper] number of citations 41, SCI IF:4.84
  21. The modulation of binding of strong binding peptides to the Rutile TiO2(110) surface by structured water, A. A. Skelton, T. Liang and T. R. Walsh. ACS Applied Materials and interfaces, bf 1, 1482, 2009 [first author, Simulation and writing paper] number of citations 61, SCI IF:5.90
  22. Interaction of Liquid Water with the Rutile TiO2(110) Surface. A. A. Skelton and T. R. Walsh, Molecular Simulation, 33, 5, 379, 2007, [first author paper, simulation and writing paper] number of citations 22, SCI IF:1.12 Conference Proceedings
  23. Integrated computational and experimental studies of mineral/aqueous interfaces P. T. Cummings, L. Vlcek, G. Rother, D. J.Wesolowski, A. A. Skelton, M. Predota. S. Hlusak, M. J.Wei, M. L Machesky, Abstracts of Papers of the American Chemical Society 245, 137-geoc, 2013
  24. Silicate dissolution: A mechanism based on simulations of the a-quartz (101)-water interface, J. D. Kubicki A. V. Bandura, J. O. Sofo, A. C. van Duin, A. A Skelton, M. Machesky, D. J. Wesolowski, Abstracts of Papers of the American Chemical Society 243, 60-geoc, 2012
  25. Towards an accurate prediction of surface protonation equilibria: Quantifying interfacial structure via the bond valence-MUSIC model framework, M. L. Machesky, M. Predota, L. Vlcek, J. Rosenqvist, A. A. Skelton, P.T. Cummings, M. K. Ridley, J.D. Kubicki, J. O. Sofo, N. Kumar, A. A. Bandura, D. J. Wesolowski, Geochimica et Cosmochimica Acta 74, A652, 2011.
  26. A combined computational/experimental approach to understanding the quartz/water interface, A. A. Skelton, J. D. Kubicki, P. Fenter, A. S. T. Van Duin, D. J. Wesolowski and P. T. Cummings, Geochimica et Cosmochimica Acta ) 74, 2011 . number of citations 2
  27. Modeling binding affinity at peptide-surface interfaces: The role of mutations, T. R.Walsh, R. Notman, A. A. Skelton, T. Liang and S. M. Tomasio, Absracts of ACS 237 3-NANO, 2009.

Research Supervision

  • Currently main supervisor of Postdoctoral associates, Dr. Sanjeev Rachuru, Dr. Sukesh Kalva, Dr. Vijay Khedkar and Dr Jose Angel Martinez Gonzalez at UKZN  
  • Currently Main Supervisor of PhD student, Nikhil Agrawal and cosupervise two Master’s students at UKZN (with Dr. B. Honarparvar)
  • Previously (all graduated) Co-supervision of PhD students: Jon Burkhardt and Jessica Kroger at the University of Cincinnati (biomembranes), Chunya Wu at Vanderbilt University (titania/peptide interactions), Londi Khuzwayo, Ndumiso Mhlongo, Mahaseen Ibrahim, Yushir Maharaj at UKZN
Oral Presentations

  1.  Multi-detail molecular simulation of synthetic ion channels NITheP seminar series, UKZN, 2014
  2.  Fully Atomistic Molecular Dynamics Simulations of Artificial Ion channel/Transporters in Lipid bilayers A. A. Skelton and J. R. Fried, ACS regional meeting, Dearborn, MI, USA, 2012 
  3. Synthetic Nanochannels:Self-Assembly and Ion Transport – Graduate Materials Engineering Seminar, University of Dayton, USA, 2012.
  4.  Investigation of the Quartz/Water Interface Using Molecular Modeling – Graduate Materials Engineering Seminar, University of Dayton, USA, 2011.
  5.  Modeling the Quartz/Water Interface: Testing Existing Force Fields and Development of a New ClayFF Based Force Field for Describing Negatively Charged Surfaces, AICHE conference, Salt Lake City, 2010
  6.  A Combined Computational/Experimental Approach to Understanding the Quartz/Water Interface – Goldschmidt conference, Knoxville, TN, USA, 2010.
  7.  Modeling the Effect of Hydrogen Bonding for Understanding the Dissolution of -Quartz surfaces -AICHE conference, Nashville, TN, USA 2009.
  8.  Modeling the Interaction of the Rutile TiO2(110) Surface with a Strong-binding Peptide in Water – CCP5 conference, Cambridge UK, Sept 2007.

Other Conference Presentations

  1.  Silicate dissolution: A mechanism based on simulations of the quartz (101)-water interface, J.D.Kubicki, A.V. Bandura, J.O. Sofo, A.C. Van Duin, A. A. Skelton, M. Machesky, D. Wesolowski, ACSNational Meeting in San Diego, USA, March 25- 29 2012.
  2.  Modeling the effect of hydrogen bonding for understanding the dissolution of -quartz surfaces inwater – Poster at Foundations of Molecular Modeling and Simulations, Blaine, WA, USA, 2009.
  3.  Modeling the Interaction of the Rutile TiO2(110) Surface with a Strong-binding peptide in water -Poster at CECAM workshop modeling biological interface with inorganic materials in Lyon, France,2007.
  4.  The Effect of Structured Water on Peptide Binding to the Rutile TiO2 (110) Surface – Poster at Foundations of Nanoscience, UT, USA, 2007
  5.  Interaction of Liquid Water with the Rutile TiO2(110)Surface – Poster at Foundations of molecular
    modeling and simulations, Blaine, WA, USA, 2006.