Laurier CSASM Seminar Series presents:

Computer simulations of materials: Successes, failures & recent developments

Mikko Karttunen

Waterloo Chemistry & Waterloo Institute for Nanotechnology

Web: www.softsimu.org

Abstract:

I will discuss computer simulations and multiscale modelling of both soft and hard materials. Computer simulations can be very good in providing even quantitative predicitions, but if not executed carefully, they can also give results that are spectacular but fully unphysical. I will discuss these cases with examples using hard, soft and biological matter. I will also discuss some recent developments and approaches to make simulation even more reliable.

References:

• Long-time correlations and hydrophobe modified hydrogen bonding dynamics in hydrophobic hydration, J.T. Titantah, M. Karttunen, J. Am. Chem. Soc. 134, 9362-9368 (2012).

• Classical Electrostatics for Biomolecular Simulations, Celeste Sagui, Andres G. Cisneros, Mikko Karttunen, Penguy Ren, Chemical Reviews, in press. Link: http://dx.doi.org/10.1021/cr300461d

• Static charges cannot drive a continuous flow of water molecules through a carbon nanotube, J. Wong-ekkabut, M. Miettinen, C. Dias, M. Karttunen, Nature Nanotechnology 5, 555-557 (2010).

• Binding of disordered proteins to a protein hub, E.A. Cino, R.C. Killoran, M Karttunen, W.Y. Choy, Scientific Reports 3, 2305 (2013).  

 

See further details, including date and place @ Laurier CSASM Seminar Series, Waterloo, Canada