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COVID-19 Fast Track Multiscale simulations of the SARS-CoV-2 spike protein in interaction with the human ACE2 receptor

Nome progetto

COVID-19 Fast Track Multiscale simulations of the SARS-CoV-2 spike protein in interaction with the human ACE2 receptor
OBaMPhoS - Class B ISCRA-CINECA project HP10BR58KV, 200k GPU hours, Marconi100.
NEWTONS - Class B ISCRA-CINECA project HP10BHGARA, 1.5 M CPU hours on Marconi100.
NanoElOp - Class B ISCRA-CINECA project HP10B41C1L, 9.5M CPU hours, 2018-19
ECLIPSIS – PRACE Tier0 Project Access-18th.
DyMoBoNT - DECI-16, PRACE Distributed European Computing Initiative
DARI-CINES-GENCI Botulinium NeuroToxins structure-function-dynamics: a computational study – continuation
DARI-CINES-GENCI Botulinium NeuroToxins structure-function-dynamics: a computational study
ANCIENT_ROME - PRACE Tier0 Project Access-19th
SENT_TO_NY - PRACE Tier0 Project Access-17th
MDNICO - DECI-14, PRACE Distributed European Computing
STREET-OF-NY - PRACE Tier0 Project Access-14th

Obiettivi del progetto

COVID-19 Fast Track Multiscale simulations of the SARS-CoV-2 spike protein in interaction with the human ACE2 receptor
OBaMPhoS Optical behaviour of BaTaO2N and MgTaO2N for Photoelectrical Water Splitting
NEWTONS NEW photocatalyst materials: Transition metal OxyNitrides Sheets.
NanoElOp towards realistic NANOsized TiO2 particles: ELectronic and OPtical properties Many Body study.
ECLIPSIS ExCited states of metaL oxynItrides for PhotocatalySIS.
DyMoBoNT Molecular Dynamics simulations of Botulinum Neuro Toxins.
DARI-CINES-GENCI Botulinium NeuroToxins structure-function-dynamics: a computational study – continuation
DARI-CINES-GENCI Botulinium NeuroToxins structure-function-dynamics: a computational study
ANCIENT_ROME study of mANy body exCItations in dEfective titaNium dioxide maTeRials by ab-initiO Methods
SENT_TO_NY - PRACE Study of covEred and functioNalized TiO2 nanostrucTures: the role Of maNy-bodY
MDNICO - DECI-14 Molecular dynamics study of ion permeation in wild-type and mutants of the human α7 nicotinic receptor
STREET-OF-NY - PRACE Study of optoelecTRonic propErties of titanium dioxide nanosystEms in The frame OF the maNy body perturbation theorY.

Data di inizio e fine

COVID-19 Fast Track PROGETTO CONCLUSO: 2020.
OBaMPhoS PROGETTO CONCLUSO: 2022-2023
NEWTONS PROGETTO CONCLUSO: 2019-2020
NanoElOp PROGETTO CONCLUSO: 2018-2019
ECLIPSIS PROGETTO CONCLUSO: 2019-2020
DyMoBoNT PROGETTO CONCLUSO: 2020-2021
DARI-CINES-GENCI PROGETTO CONCLUSO: 2020-2021
DARI-CINES-GENCI PROGETTO CONCLUSO: 2019-2020
ANCIENT_ROME PROGETTO CONCLUSO 2019-2020
SENT_TO_NY PROGETTO CONCLUSO: 2018-2019
MDNICO PROGETTO CONCLUSO:  2017-2018
STREET-OF-NY PROGETTO CONCLUSO: 2017-2018

Responsabile del progetto

COVID-19 Fast Track: Letizia Chiodo, Co-Responsabile.
OBaMPhoS: Letizia Chiodo, Responsabile
NEWTONS: Letizia Chiodo, Responsabile
NanoElOp: Letizia Chiodo, Responsabile
ECLIPSIS: Letizia Chiodo, Responsabile
DyMoBoNT Letizia Chiodo, Co-Responsabile
DARI-CINES-GENCI, continuation: Letizia Chiodo, Co-Responsabile
DARI-CINES-GENCI: Letizia Chiodo, Co-Responsabile
ANCIENT_ROME Letizia Chiodo, Co-Responsabile
SENT_TO_NY Letizia Chiodo, Co-Responsabile
MDNICO  Letizia Chiodo, Co-Responsabile
STREET-OF-NY Letizia Chiodo, Co-Responsabile

Istituzione coordinatrice del progetto

COVID-19 Fast Track: Istituto Italiano di Tecnologia e CNR-IAC
OBaMPhoS: Università Campus Bio-Medico di Roma
NEWTONS: Università Campus Bio-Medico di Roma
NanoElOp: Università Campus Bio-Medico di Roma
ECLIPSIS: Università Campus Bio-Medico di Roma
DyMoBoNT: Università di Palermo
DARI-CINES-GENCI, continuation: Istituto Pasteur e CNRS, Parigi
DARI-CINES-GENCI: Istituto Pasteur e CNRS, Parigi
ANCIENT_ROME Università di Modena e Reggio Emilia
SENT_TO_NY Università di Modena e Reggio Emilia
MDNICO - DECI-14 Università di Palermo 
STREET-OF-NY Università di Modena e Reggio Emilia

Altre Istituzioni coinvolte

COVID-19 Fast Track Università Campus Bio-Medico di Roma
OBaMPhoS: Università di Modena e Reggio Emilia
NEWTONS: Università di Modena e Reggio Emilia
NanoElOp: Università di Modena e Reggio Emilia
ECLIPSIS: Università di Modena e Reggio Emilia
DyMoBoNT: Università Campus Bio-Medico di Roma
DARI-CINES-GENCI, continuation: Università Campus Bio-Medico di Roma, Università di Palermo
DARI-CINES-GENCI: Università Campus Bio-Medico di Roma, Università di Palermo
ANCIENT_ROME Università Campus Bio-Medico di Roma
SENT_TO_NY Università Campus Bio-Medico di Roma
MDNICO - DECI-14 Università Campus Bio-Medico di Roma
STREET-OF-NY - PRACE Università Campus Bio-Medico di Roma

Fonte/i di finanziamento

COVID-19 Fast Track Associazione Big Data COVID-19 Fast Track and ENEA, Italy
OBaMPhoS ISCRA-CINECA, Italy
NEWTONS ISCRA-CINECA, Italy
NanoElOp ISCRA-CINECA, Italy
ECLIPSIS PRACE – Partnership for Advanced Computing in Europe
DyMoBoNT PRACE-DECI Distributed European Computing Initiative
DARI-CINES-GENCI, continuation GENCI (Grand Equipement National de Calcul Intensif), France
DARI-CINES-GENCI GENCI (Grand Equipement National de Calcul Intensif), France
ANCIENT_ROME PRACE – Partnership for Advanced Computing in Europe
SENT_TO_NY PRACE – Partnership for Advanced Computing in Europe
MDNICO PRACE-DECI Distributed European Computing Initiative
STREET-OF-NY PRACE – Partnership for Advanced Computing in Europe)

Valore economico del progetto

NanoElOp: Estimated equivalent minimum cost ca. 60000 euro.
ECLIPSIS: Estimated equivalent minimum cost ca. 190000 euro.
DARI-CINES-GENCI, continuation equivalent to 24840 euros, estimate from DARI-CINES-GENCI
DARI-CINES-GENCI, equivalent to 121000 euros, estimate from  DARI-CINES-GENCI
ANCIENT_ROME Estimated equivalent minimum cost ca. 190000 euro
SENT_TO_NY Estimated equivalent minimum cost ca. 190000 euro
MDNICO Estimated equivalent minimum cost ca. 25000 euro 
STREET-OF-NY Estimated equivalent minimum cost ca. 240000 euro

 

 

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