Ilkay Sakalli

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We present a robust method for the calculation of electrostatic potentials of large molecular systems using tetrahedral finite elements (FE). Compared to the finite difference (FD) method using a regular simple cubic grid to solve the Poisson equation, the FE method can reach high accuracy and efficiency using an adaptive grid. Here, the grid points can be(More)
Knowledge on pK(A) values is an eminent factor to understand the function of proteins in living systems. We present a novel approach demonstrating that the finite element (FE) method of solving the linearized Poisson-Boltzmann equation (lPBE) can successfully be used to compute pK(A) values in proteins with high accuracy as a possible replacement to finite(More)
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