TCBG Seminar

Ab initio molecular dynamics studies of targets for anti-AIDS therapy

Doctor Paolo Carloni
International School for Advanced Studies
Trieste, Italy

Friday, June 4, 1999
3:00 pm (CT)
3269 Beckman Institute


Molecular dynamics calculations based on force-fields are a very useful tool for designing more powerful drugs and for improving our understanding of molecular similarity and pharmacophores. However, the force-field approach is not devoid of problems, which lie in the complex physical-chemistry of the intermolecular interactions. Indeed, it is becoming increasingly clear, from both experiment and theory, that quantum-mechanical effects can be very important in ligand-receptor interactions and enzyme-inhibitor binding. Here we will report recent findings from our studies on targets for anti-AIDS drugs, the HIV-1 protease and HIV-1 reverse transcriptase enzymes. Our calculations, based on the density functional theory/molecular dynamics (Car-Parrinello) method, suggest that bond-forming - bond-breaking processes (such as the low-barrier hydrogen bonds) and charge transfer effects play an important role for the enzymatic function and for the binding of drugs.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.

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