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- W25573604 abstract "We developed a novel algorithm to numerically solve the Poisson-Boltzmann equations under a periodic boundary condition. By employing this algorithm to calculate the electrostatic potentials in two different types of protein crystals, a bovine-pancreatic-trypsin-inhibiter (BPTI) orthorhombic crystal and a pig-insulin cubic crystal, the energy contributions of the electrostatic interactions to the crystals' stability were evaluated. At a high ionic strength, the condensed state of proteins in the crystal was electrostatically stabilized compared with that isolated in dilute solution. At a low ionic strength, on the other hand, the electrostatic interactions destabilized the crystalline state of both proteins, although the ionic strength dependence was different. In all of the solvent ionic strengths investigated, the attractive electrostatic interactions between charge pairs separated by less than 5 A on the respective protein molecules prominently stabilize the protein crystals. We also found a specific role for bound phosphate ions in the stabilization of the BPTI crystal based on comparison of the electrostatic energies of the two crystals with and without the ions." @default.
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- W25573604 date "1994-01-01" @default.
- W25573604 modified "2023-09-24" @default.
- W25573604 title "A Numerical Approach to Evaluate Electrostatic Stabilization of Protein Crystals" @default.
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