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Abstract The conventional method to determine protonation patterns of proteins was extended by explicit consideration of structural relaxation. The inclusion of structural relaxation was achieved by alternating energy minimization with the calculation of protonation pattern in an iterative manner until consistency of minimized structure and protonation pattern was reached. We applied this method to...
Purpose: Plastocyanin is a soluble electron carrier between the cytochrome b 6 f complex and photosystem I. The structure of the luminal domain of cytochrome f and of plastocyanin are known from X-ray crystallography. For a better understanding of experimental results of the electron transfer between these components insight into structural details was tried to achieve.Methods: Monte Carlo...
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