A computer program for detg. the mol. electrostatic potentials (MEP) of cytochromes is described. The program considers the influence of the protein backbone on the porphyrin macrocycle, which is likely to be the primary electron acceptor or donor of the heme group. The approach used in developing the MEP program, which is designed for very large macromols. in general, is described; detn. of the net at. charges is also described. The program was applied to compute the MEP values at the intersection between the van der Waals envelope and the porphyrin plane of reduced and oxidized cytochromes c, C551, and C550
A program for determining approximate molecular electrostatic potentials and net atomic charges of biological macromolecules: an application to cytochromes.
MINICHINO, Camilla;
1985-01-01
Abstract
A computer program for detg. the mol. electrostatic potentials (MEP) of cytochromes is described. The program considers the influence of the protein backbone on the porphyrin macrocycle, which is likely to be the primary electron acceptor or donor of the heme group. The approach used in developing the MEP program, which is designed for very large macromols. in general, is described; detn. of the net at. charges is also described. The program was applied to compute the MEP values at the intersection between the van der Waals envelope and the porphyrin plane of reduced and oxidized cytochromes c, C551, and C550File in questo prodotto:
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