Styliani Constas

Styliani Constas

Contact Information

Title: Professor
Office: Rm 071 ChB,
Lab: Rm 068 ChB,
Phone (Office): ext 86338

Physical & Analytical Teaching Division

Theory and Computation

Theoretical and Computational Physical Chemistry; Molecular Simulations; Soft matter; Modelling of reactivity in aerosols; Modelling of ion-biomolecule interactions

Group Website


B.Sc. (University of Athens, Greece); M.Sc. (Queen's University, Kingston, Canada); Ph.D. (University of Toronto); Marie Curie Fellow (AMOLF, Amsterdam, The Netherlands)


  • Marie Curie TMR Fellowship (AMOLF, Amsterdam, The Netherlands)
  • Visiting Fellow at Lucy Cavendish College, University of Cambridge, UK
  • Marie Curie International Incoming Fellowship Award, Department of Chemistry, University of Cambridge, UK
  • Premier's Research Excellence Award
  • Accelerator Grant for Exceptional New Opportunities (AGENO), NSERC


My research group studies the stability of chemical and biochemical systems by investigating their dynamics using computer modelling. We employ and develop Molecular Dynamics and Monte Carlo techniques to study rare event dynamics. These critical events, that are usually identified with the transition state of the process, are a bottle-neck in the simulations of a variety of systems of chemical and biological interest. Using these methods we examine conformational changes of macromolecules such as proteins and nucleic acids in solution, stability of non-covalently bound complexes of proteins, nucleic acids and other macromolecules, chemical reactions in solution, disintegration mechanisms of charged nanodrops. Depending on the dimension of the system we study and the question we examine, we employ atomistic, continuum and multi-scale modelling.

Chemistry in small volumes - From droplets to biological cells

Droplets appear under different guises in many aspects of everyday life and technology. We observe them in naturally occurring atmospheric aerosols, in industrial and household sprays, as vesicles in nanofluidics and microfluidics, as analyte carriers in native mass  spectrometry, as emulsions and as precursors of phase-separation processes,  to mention but a few examples. Droplets are often charged due to the presence of  ions and macroions (e.g. nucleic acids, proteins and other polyelectrolytes).  As it has been demonstrated in recent electrospray-collision beam experiments they provide a distinct environment for chemical reactions where certain reactions accelerate by orders of magnitude relative to their bulk analogues. For this reason, chemistry in the small volume of the droplets may be the future ``beaker'' of chemistry. From another perspective, a cell and certain of its organelles share common features with a droplet. These features include confinement, crowding and shape fluctuations. Because of these commonalities, a droplet may be used as a model of a biological cell. Considering the significant role of droplets in atmospheric chemistry, biology, technology applications and analytical chemistry, we discover the ion and macroion (protein, nucleic acids)-droplet interactions and the origin  of the acceleration of chemical reactions. In the droplet environment and their bulk solution analogues we also study interactions of protein complexes and assembly of proteins and other macromolecules.

"Recoil-growth" Monte Carlo methods for high density polymer systems

Polymers are ubiquitous in industrial and technological applications. Due to the extremely long  relaxation times present in high density polymer systems such systems are impossible to simulate by conventional  Molecular Dynamics and Monte Carlo methods. The first problem encountered in the computation of equilibrium and  dynamic properties is the generation of equilibrated configurations. We develop biased Monte Carlo schemes that allow for rapid equilibration of these complex systems and we apply these schemes in the study of problems of biological interest.

Collaborative projects

In collaboration with groups in chemical and biochemical engineering we apply efficient computational methods that assist the design of pharmaceuticals.


  • 1024 - Chemistry for Engineers
  • 2214 - Physical Chemistry for Life Sciences
  • 2374 - Thermodynamics
  • 2384 - Microscopic Phenomena
  • ES3300G  - Natural Science of Environmental Problems
  • 3374 - Quantum Chemistry and Spectroscopy
  • 4444 - Computer Simulations in Chemistry
  • 4474 - Advanced Quantum Chemistry and Spectroscopy
  • 4491 - Chemical Research Discovery and Scientific Communication
  • 9444 - Computer Simulations in Chemistry
  • 9484 - Electrostatics of Chemical Systems
  • 9564 - Molecular Simulations
  • 9654 - Advanced Molecular Simulations

Selected Publications