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W817170275 abstract "Different aspects of porphyrin proteins have been studied with theoretical methods. For example, we have studied:- The importance of hydrogen bonds for the discrimination between carbon monoxide and molecular oxygen by myoglobin, the oxygen carrier in muscles, modelling the active site both in vacuum and in the protein matrix- The inner-sphere reorganisation energy during electron transfer for cytochromes compared to other electron-transfer proteins, such as blue copper proteins and Fe-S clusters- The role of porphyrin distortions in the reaction mechanism of ferrochelatase, the enzyme that inserts an iron ion into protoporphyrin IX to make haem- The interaction between different metal sites in ferrochelataseIn these studies we have used density functional theory, classical force field methods, and a combination of quantum chemistry and molecular mechanics. In particular we have developed new methods for calculating charges to be used in molecular mechanics and dynamics calculations, and compared them with existing methods." @default.
W817170275 created "2016-06-24" @default.
W817170275 creator A5017175086 @default.
W817170275 date "2001-01-01" @default.
W817170275 modified "2023-09-23" @default.
W817170275 title "Theoretical studies of porphyrin proteins" @default.
W817170275 hasPublicationYear "2001" @default.
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