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C4: Nonlocal electrostatics of biomolecular systems

Electrostatic interactions can strongly influence the behavior of macromolecular systems. A particular challenge for their prediction is the accurate, albeit computationally tractable, handling of the influence of water dipoles on the potentials. To address this challenge, we will develop an efficient and accurate numerical framework for nonlocal electrostatics of large molecular systems. An improved understanding of the influence of water structure on electrostatics has far-reaching applications: the results of the project can, in principle, be used wherever implicit water models are desired, but where a simple structureless continuum is insufficiently accurate.

The electromagnetic nature of protein-protein interactions
Hildebrandt, A.K., Kemmer, T.. and Hildebrandt, A.
in Conductive polymers: Electrical interactions in cell biology and medicine, Ze Zhang, Mahmoud Rouabhia, Simon E. Moulton, CRC Press (2017);


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