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molecular dynamics

General Chemistry: Pyrrolidine Derivatives as Plasmepsin Inhibitors: Binding Mode Analysis Assisted by Molecular Dynamics Simulations of a Highly Flexible Protein

Author(s): 
Torsten Luksch, Andreas Blum, Nina Klee, Wibke E. Diederich, Christoph A. Sotriffer, Gerhard Klebe
Reference: 
ChemMedChem, Volume 5, Issue 3, March 1, 2010, Pages: 443-454
Contact email: 
Klebe@staff.uni-marburg.de

Plasmepsins II (EC number: 3.4.23.39) and IV (EC number: 3.4.23.B14) are aspartic proteases present in the food vacuole of the malaria parasite Plasmodium falciparum and are involved in host hemoglobin degradation.

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