Accès ouvert
2026
article
OpenAlex
Giorgia Frumenzio, Andrew Emerson, Stefano Ciurli, Francesco Musiani
Urease is a nickel-dependent metalloenzyme whose activation requires the coordinated action of four accessory proteins that mediate Ni(II) trafficking and insertion into the active site. Among these proteins, UreG is the first reported case of an intrinsically disordered GTPase that transiently binds …
it
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Giorgia Frumenzio, Andrew Emerson, Stefano Ciurli, Francesco Musiani
Computational study of the intrinsically disordered GTPase UreG from Klebsiella pneumoniae, a key factor in urease maturation and Ni(II) trafficking. All-atom molecular dynamics simulations in explicit solvent were performed to investigate the effect of GTP hydrolysis on nickel binding and protein structural …
it
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Giorgia Frumenzio, Andrew Emerson, Stefano Ciurli, Francesco Musiani
Computational study of the intrinsically disordered GTPase UreG from Klebsiella pneumoniae, a key factor in urease maturation and Ni(II) trafficking. All-atom molecular dynamics simulations in explicit solvent were performed to investigate the effect of GTP hydrolysis on nickel binding and protein structural …
it
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Giorgia Frumenzio, Andrew Emerson, Stefano Ciurli, Francesco Musiani
Computational study of the intrinsically disordered GTPase UreG from Klebsiella pneumoniae, a key factor in urease maturation and Ni(II) trafficking. All-atom molecular dynamics simulations in explicit solvent were performed to investigate the effect of GTP hydrolysis on nickel binding and protein structural …
it
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Francesco Musiani, Samira Al Sadi, Alejandro Giorgetti, Mercedes Alfonso-Prieto et autres
The binding of the oxytocin cyclic peptide to its target oxytocin receptor plays a key role for human behaviour. Both binding and receptor activation are affected by the presence of a Mg 2+ ion. Unfortunately, the current experimental structural information does not …
it, de
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Force matching (FM) algorithms develop force fields to dramatically extend the time scales of quantum mechanical/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. Here, we present MiMiCPy-FM, an implementation of the generalized QM/MM FM approach for the automated parametrization of biomolecular force fields. …
de, se, it, us, fr
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Atomistic molecular dynamics (MD) simulations were performed on isocitrate dehydrogenase 1 (IDH1), a dimeric, magnesium-dependent enzyme that catalyzes the oxidative decarboxylation of isocitrate to 2-oxoglutarate (αKG). The force field parameters used to simulate the chain B monomer were derived from QM/MM calculations …
it, de
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Atomistic molecular dynamics (MD) simulations were performed on isocitrate dehydrogenase 1 (IDH1), a dimeric, magnesium-dependent enzyme that catalyzes the oxidative decarboxylation of isocitrate to 2-oxoglutarate (αKG). The force field parameters used to simulate the chain B monomer were derived from QM/MM calculations …
it, de
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Force matching (FM) algorithms develop force fields to dramatically extend the time scales of quantum mechanical/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. Here, we present MiMiCPy-FM, an implementation of the generalized QM/MM FM approach for the automated parametrization of biomolecular force fields. …
de
(code pays fourni par la source)
Accès ouvert
2026
article
OpenAlex
Francesco Musiani, Samira Al Sadi, Alejandro Giorgetti, Mercedes Alfonso-Prieto et autres
The binding of the oxytocin cyclic peptide to its target oxytocin receptor plays a key role for human behaviour. Both binding and receptor activation are affected by the presence of a Mg2+ ion. Unfortunately, the current experimental structural information does not provide …
de
(code pays fourni par la source)
Accès ouvert
2025
dataset
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations."
de, se, it, us
(code pays fourni par la source)
Accès ouvert
2025
dataset
OpenAlex
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito et autres
Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations."
de, se, it, us
(code pays fourni par la source)