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Title (Swedish) Abstract Prediction of free energy of binding for two inhibitors with four isomers each was performed against malaria parasite

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Molecular Biotechnology Programme Uppsala University School of Engineering

UPTEC X 02 022 Date of issue 2000-05

Author

Sinisa Bjelic

Title (English)

Computational study of P. falciparum plasmepsin II inhibitor binding

Title (Swedish)

Abstract

Prediction of free energy of binding for two inhibitors with four isomers each was performed against malaria parasite Plasmodium falciparum protease plasmepsin II by molecular dynamics simulations and linear interaction energy method. The binding energies were compared further for isomer dependent activity.

Keywords

Molecular dynamics, linear interaction energy method, malaria

Supervisors

Johan Åqvist

Uppsala Universitet

Examiner

Torsten Unge

Uppsala Universitet

Project name Sponsors

Language

English

Security

ISSN 1401-2138 Classification

Supplementary bibliographical information Pages

30

Biology Education Centre Biomedical Center Husargatan 3 Uppsala Box 592 S-75124 Uppsala Tel +46 (0)18 4710000 Fax +46 (0)18 555217

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References

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