Marharyta Petukh

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  BION: electrostatics based prediction of surface bound ions
  Marharyta Petukh
  Ions play significant role in all living cells. They are involved in multiple biological processes by maintaining the unique fold of macromolecules; participating in their enzymatic activity; and screening electrostatic interactions. While experimental methods are not always able to assign the exact location of ions, computational methods are in demand. Although the majority of computational methods are successful in predicting the position of ions buried inside macromolecules, they are less effective in deciphering positions of surface bound ions. The new BION algorithm (compbio.clemson.edu/bion_server_pH/) predicts the location of ions of the surface of proteins based on electrostatic and geometrical properties of both ions and proteins. The advanced clustering procedure in combination with pairing rules improves both the efficiency and the accuracy of the method. The webserver allows specifying the pH and the salt concentration in predicting ions positions. The example of BION application is demonstrated in the study of the origin of the Chronic Berillium Disease and functionality of TAR/TSR bacterial chemoreceptors.