Molecular Simulation of Enzyme Catalysis and Inhibition

Molecular Simulation of Enzyme Catalysis and Inhibition

The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method...

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Bibliographic Details
Main Author: Bjelic, Sinisa
Format: Doctoral Thesis
Language:English
Published: Uppsala universitet, Institutionen för cell- och molekylärbiologi 2007
Subjects:
Theoretical chemistry
enzyme catalysis
enzyme inhibition
computer simulations
molecular dynamics
empirical valence bond method
structure-based inhibitor design
Teoretisk kemi
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7468
http://nbn-resolving.de/urn:isbn:978-91-554-6794-6

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7468
http://nbn-resolving.de/urn:isbn:978-91-554-6794-6

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