First presenter Co-presenter(s)
Name :  Jay Bardhan * Name:   
E-mail: E-mail:  
Affiliation: Rush University Name:   
Department: Argonne National Laboratory  E-mail:    
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Country: USA Name:   
13-11  E-mail:    
Session: 13- Symbolic and numeric approaches to dynamical modeling and simulation Schedule:
Thursday, 17:30
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Title of
Challenges in Coupling Simulation and Optimization: Biomolecule Design

In this talk I will present an PDE-constrained approach to optimizing the electrostatic interactions between biological molecules, a problem relevant to the analysis and design of new drugs as well as to advancing our understanding of the design strategies employed by biological systems. Our research in this area serves as a case study to highlight some of the conceptual challenges involved in coupling modeling approaches such as simulation and optimization. Here, the simulations are partial-differential equation (PDE)-based mathematical models and the objective function is a relatively simple quadratic. Re-engineering the interface between simulation and optimization drastically reduces the time required to find an optimal solution, but complicates the task of regularization. The need to address this complication has led, in turn, to our recent discovery of a promising new approach for modeling electrostatic interactions between molecules.