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The Solvent Boundary Potential: A New Approach For Computer Simulation Of Large Systems, Valentin Gogonea
The Solvent Boundary Potential: A New Approach For Computer Simulation Of Large Systems, Valentin Gogonea
Chemistry Faculty Publications
The paper presents the theoretical framework for the development of a new solvent boundary method for computer simulations and its possible application to the simulation of nitric oxide synthase. Different approaches for the construction of a solvent boundary potential are reviewed and their strengths and weaknesses are discussed. A new solvent boundary potential is proposed which combines the mean field force approximation with the Green's function approach for treating long-range electrostatic interactions, and introduces a novel strategy to treat electrostriction effects due to ions crossing the solvent boundary. Finally, a series of computational tests are devised in order to assess …