Difference between revisions of "Applied/ACMS/absF11"
(→Jay Bardhan, Rush Univ) 

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{ style="color:black; fontsize:100%" table border="2" cellpadding="10" width="700" cellspacing="20"  { style="color:black; fontsize:100%" table border="2" cellpadding="10" width="700" cellspacing="20"  
    
−   bgcolor="#DDDDDD" align="center" '''  +   bgcolor="#DDDDDD" align="center" '''Understanding Protein Electrostatics using BoundaryIntegral Equations''' 
    
 bgcolor="#DDDDDD"   bgcolor="#DDDDDD"  
−  +  The electrostatic interactions between biological molecules play  
+  important roles determining their structure and function, but are  
+  challenging to model because they depend on the collective response of  
+  thousands of surrounding water molecules. Continuum electrostatic  
+  theory  e.g., the Poisson equation  offers a successful and simple  
+  theory for biomolecule science and engineering, and boundaryintegral  
+  equation formulations of the problem offer several theoretical and  
+  computational advantages. In this talk, I will highlight some recent  
+  modeling advances derived from the boundaryintegral perspective,  
+  which have important applications in biophysics and whose mathematical  
+  foundations may be useful in other domains as well. First, one may  
+  derive a fast electrostatic model that resembles Generalized Born  
+  theory, but is based on a rigorous operator approximation for rapid,  
+  accurate estimation of a Green's function. In addition, we have been  
+  exploring a boundaryintegral approach to nonlocal continuum theory as  
+  a means to model the influence of water structure, an important piece  
+  of molecular physics left out of the standard continuum theory.  
}  }  
</center>  </center> 
Revision as of 14:30, 17 August 2011
Contents
Jay Bardhan, Rush Univ
Understanding Protein Electrostatics using BoundaryIntegral Equations 
The electrostatic interactions between biological molecules play important roles determining their structure and function, but are challenging to model because they depend on the collective response of thousands of surrounding water molecules. Continuum electrostatic theory  e.g., the Poisson equation  offers a successful and simple theory for biomolecule science and engineering, and boundaryintegral equation formulations of the problem offer several theoretical and computational advantages. In this talk, I will highlight some recent modeling advances derived from the boundaryintegral perspective, which have important applications in biophysics and whose mathematical foundations may be useful in other domains as well. First, one may derive a fast electrostatic model that resembles Generalized Born theory, but is based on a rigorous operator approximation for rapid, accurate estimation of a Green's function. In addition, we have been exploring a boundaryintegral approach to nonlocal continuum theory as a means to model the influence of water structure, an important piece of molecular physics left out of the standard continuum theory. 
Omar Morandi, TU Graz
TBA 
TBA 
George Hagedorn, Virginia Tech
TBA

TBA 
Organizer contact information
Archived semesters
 Spring 2011
 Fall 2010
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