Crystallochemistry laboratory

Chemistry Department, Warsaw University

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Prashant Kumar - Grants

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Prashant Kumar
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1. PRELUDIUM 7: Structural and dynamic aspect of the electrostatic interaction in HIV-1 protease. 

HIV-1 protease, an aspartic protease of the human immunodeficiency virus (HIV), is an important target for drug design strategies to combat acquired immune deficiency syndrome (AIDS). Unfortunately, the effectiveness of new drugs is strongly limited by rapidly emerging mutations induced drug resistance. HIV-1 protease is a homodimer and the active site of the protein is formed on the border of the two monomers. We propose to examine key electrostatic interactions present in HIV-1 protease dimer ( wild type and mutant ) that stabilize the formation of the complex , using the electron density distribution reconstructed from a aspherical atom databank (UBDB) (Dominiak et al . 2007 Volkov et al .. 2007) . Research will be carried out on the basis of the HIV-1 protease structures available in  the PDB. Crystal structures will provide a starting point to conduct molecular dynamics (MD) in order to take into account in the calculation of the interaction energy dynamic aspects of interactions between monomers in the HIV-1 protease dimer. We expect that the use of Ees energy calculations carried out on the basis of the charge density distribution of multiple conformers of HIV-1 protease (wild type and  mutants) obtained from the molecular dynamics simulations (MD) will provide us with the relevant  details of the dimer stabilization and mechanisms of drug resistance. 

 



Last Updated on Monday, 11 July 2016 11:46  
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