ERA-Chemistry: Design and synthesis of biologically inspired ion-conducting nanopores

• Applicant: Professor Dr. Paolo Carloni
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Biological and Biomimetic Chemistry
• Term: from 2014 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 252093367

• Final Report Year: 2017

Final Report Abstract

The German team has developed a novel coarse grain (CG) model of biological ion channels. This takes into account both atom localisation and cation hydration. This model provided an explanation for the selectivity of sodium and calcium channels. The CG results are remarkably similar to those obtained by all-atom molecular dynamics simulations on the sodium channel, performed by us. This further supports the predictive power of our novel CG model. The code is avaliable on the internet for the scientific community. The German team provided the Hungarian Team with detailed information on this novel and powerful model as well as the input required to carry out molecular dynamics of a nanopore systems. Complementary to the biophysical work of the German Team, the Hungarian team has carried out multiscale simulations on nanopores, which eventually will lead to design of novel nanopores by our collaborator Dr. Siwy at U. Irvine, California.

Publications

• Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Simple Models, PLOS One, 2015, 10(10): e0138679
  Finnerty, J. J.; Peyser, A. and Carloni, P.
  
• Unraveling the Behavior of the Individual Ionic Activity Coefficients on the Basis of the Balance of Ion–Ion and Ion–Water Interactions, The Journal of Physical Chemistry B, 2015, 119, 1546-1557
  Valiskó, M. and Boda, D.