CINECA IRIS Institutional Research Information System

IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.

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Prodotti recenti

Lo shock sismico al servizio della speculazione: dinamiche immobiliari e rendita urbana nella città dell’Aquila

La teoria dello shock insegna come alcune scelte, seppur controverse in condizioni normali, possono sembrare una necessità per affrontare situazioni di emergenza generate da un evento contingente come nel caso del terremoto del 6 aprile 2009 che ha colpito la città dell’Aquila. La ...

Cooperative protein-solvent tuning of proton transfer energetics: Carbonic anhydrase as a case study

We investigate the coupling between the proton transfer (PT) energetics and the protein-solvent dynamics using the intra-molecular PT in wild type (wt) human carbonic anhydrase II and its ten-fold faster mutant Y7F/N67Q as a test case. We calculate the energy variation upon PT,...

Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

The complexation processes of N,N’-dibutyl-1,4,5,8-naphthalene diimide (NDI) into two types of π-electron-rich molecular containers consisting of two Zn(II)-porphyrins connected by four flexible linkers of two different lengths, were characterized by means of absorption and emission spectroscopies and molecular...

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the ...

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

The main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and inhibitor-bound structures of Mpro, a cysteine protease, have been determined, facilitating structure-based drug design. Mpropl...

CINECA IRIS Institutional Research Information System

1. Guida alla selezione dei prodotti VQR 2015-192. Guida al Caricamento degli allegati

Prodotti recenti

Lo shock sismico al servizio della speculazione: dinamiche immobiliari e rendita urbana nella città dell’Aquila

Cooperative protein-solvent tuning of proton transfer energetics: Carbonic anhydrase as a case study

Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Scopri

1. Guida alla selezione dei prodotti VQR 2015-19
2. Guida al Caricamento degli allegati