ListarInstitute of Advanced Materials (INAM) por tema "COVID-19"
Mostrando ítems 1-4 de 4
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Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV2 Mpro Explored by QM\/MM Simulations
American Chemical Society (2021-12-26)The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2, SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a simulation study of the inhibition of the SARS-CoV-2 ... -
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
Royal Society of Chemistry (2021)The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 Mpro ... -
Online Meetings in Times of Global Crisis: Toward Sustainable Conferencing
American Chemical Society (2020-05-29)International conferences are an essential component of the timely exchange of ideas and results in the scientific community, where scientists present their results, gain new insights, and meet colleagues and collaborators. ... -
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
The Royal Society of Chemistry (2023-02-14)The use of antiviral drugs can promote the appearance of mutations in the target protein that increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a covalent inhibitor of the 3CL ...