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Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions
Highlights•Computational tools are essential in discovering mechanistic details of enzyme
reactions at sub-atomic resolution, providing information on proton and ion movements and …
reactions at sub-atomic resolution, providing information on proton and ion movements and …
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations
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 …
SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a …
QM/MM study reveals novel mechanism of KRAS and KRASG12R catalyzed GTP hydrolysis
As a crucial drug target, KRAS can regulate most cellular processes involving guanosine
triphosphate (GTP) hydrolysis. However, the mechanism of GTP hydrolysis has remained …
triphosphate (GTP) hydrolysis. However, the mechanism of GTP hydrolysis has remained …
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
Quantum mechanical (QM) semiempirical methods (SMs), combined with molecular
mechanics (MM) force fields, are extensively used in theoretical studies of enzymatic …
mechanics (MM) force fields, are extensively used in theoretical studies of enzymatic …