Browsing QFA_Articles by Author "01d5e3a9-77e4-4c9d-b1ba-b46d55ceb982"
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Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT
Krzemińska, Agnieszka; Paneth, Piotr; Moliner, Vicent; Świderek, Katarzyna American Chemical Society (2014-08)The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine ... -
Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV‑1 Protease
Krzemińska, Agnieszka; Moliner, Vicent; Świderek, Katarzyna American Chemical Society (2016-11)HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process of HIV-1 virus, which explains why it has been the main target for design of drugs against acquired immunodeficiency syndrome ... -
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies
Krzemińska, Agnieszka; Świderek, Katarzyna American Chemical Society (2019-05)Integrases participate in two important steps for virus replication such as 3′-end processing of viral DNA (vDNA) and nuclear entry of host DNA (hDNA). In this work, insight into the structural changes in intasome of ... -
Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
Krzemińska, Agnieszka; Świderek, Katarzyna; Paneth, Piotr Royal Society of Chemistry (2016)Understanding of protein-ligand interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding ...