Electrostatic steering

Kozack R E, d Mello M J and Subramaniam S 1995 Computer modeling of electrostatic steering and orientational effects in antibody-antigen association Biophys. J. 68 807-14... 

Wade RC, Gabdoulline RR, Ludemann SK, et al. Electrostatic steering and ionic tethering in enzyme-hgand binding insights from simulations. Proc Natl Acad Sci USA 1998 95 5942-5949. 

Herzfeld, J., and Tounge, B. (2000). NMR probes of vectoriality in the proton-motive photocycle of bacteriorhodopsin evidence for an electrostatic steering mechanism. Biochim. Biophys. Acta 1460, 95-105. 

Luty, B., R. Wade, J. Madura, M. Davis, J. Briggs and J. McCammon. (1993). Brownian Dynamics Simulations ofDiffusional Encounters Between Triose Phosphate Isomerase and Glyceraldehyde Phosphate Electrostatic Steering of Glyceraldehyde Phosphate. Journal of Physical Chemistry. 97 233-237. 

USA), 95, 5942 (1998). Electrostatic Steering and Ionic Tethering in Enzyme-ligand Binding Insights from Simulations. 

Persson BA, Lund M (2009) Association and electrostatic steering of a-lactalbumin-lysozyme heterodimers. Phys Chem Chem Phys 11 8879-8885... 

J. J. Sines, S. A. Allison, and J. A. McCammon, Biochemistry, 29,9403 (1990). Point Charge Distributions and Electrostatic Steering in Enzyme/Substrate Encounter Brownian Dynamics of Modified Copper/Zinc Superoxide Dismutase. 

In this simplihed example, the analyte ion (black) and four other ions (gray) have arrived at the entrance to the four rods of the quadrupole. When a particular AC/DC potential is applied to the rods, the positive or negative bias on the rods will electrostatically steer the analyte ion of interest down the middle of the four rods to the end, where it will emerge and be converted to an electrical pulse by the detector. The other ions of different m/z values will be unstable, pass through the spaces between the rods, and be ejected from the quadrupole. This scanning... 

The results of Brownian dynamics simulations used to investigate enzyme-substrate encounter are sumiharized in Table 1. Electrostatic steering is a recurring theme, and can be treated in detail in the simulations. The treatment of flexibility and hydrodynamics is generally less sophisticated, but important insights have been derived from Brownian dynamics simulations of peptide loops that can cover enzyme active sites. 

In Brownian dynamics simulations, electrostatic steering of the substrate toward the enzyme s active site(s) is generally, observed to increase the association rate over that for an uncharged model system without electrostatic interactions by one to two orders of magnitude. This increase is primarily due to electrostatic complementarity between the substrate and the enzyme active site (and access channel, if applicable). Thus rate acceleration can even be achieved when both the enzyme and the substrate have net charges of the same sign. This is also true when the rates are mostly rather insensitive to point mutations in the enzyme that are far from the active site (see e.g., simulations of acetylcholinesterase mutants ). 

Translational and orientational electrostatic steering of substrate into binding sites. 

Increased electrostatic steering of substrate when protein modeled as low dielectric region. 

Electrostatic steering of inhibitor to entrance of binding site. 

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