Listar por autoría "97154cfa-92e9-416c-9239-644fd23be399"
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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
Arafet Cruz, Kemel; Serrano Aparicio, Natalia; Lodola, Alessio; Mulholland, Adrian J.; González, Florenci; Świderek, Katarzyna; Moliner, Vicent 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 ... -
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
Moliner, Vicent; Ruiz-Pernía, José Javier; Luk, Louis Y. P.; Dawson, William M.; Roca, Maite; Loveridge, E. Joel; Glowacki, David R.; Harvey, Jeremy N.; Mulholland, Adrian J.; Tuñón, Iñaki; Allemann, Rudolf K. National Academy of Sciences (2013)Protein dynamics have controversially been proposed to be at the heart of enzyme catalysis, but identification and analysis of dynamical effects in enzyme-catalyzed reactions have proved very challenging. Here, we tackle ...