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NANOVR SIGNED

Nanoscale Design using Virtual Reality

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 NANOVR project word cloud

Explore the words cloud of the NANOVR project. It provides you a very rough idea of what is the project "NANOVR" about.

lecular    driving    tend    nanovr    energies    industry    framework    protein    free    engineer    automation    limits    performance    dimensionality    progress    enabled    simula    grow    kinetics    chemistry    human    architectures    ligand    committed    engineering    difficult    drawing    carry    drug    stand    peptide    flexibility    materials    biochemistry    influenza    re    virtual    catalysis    emerged    spanning    structure    highlight    tool    furnishing    synergistic    scientists    power    computational    kinetic    automatic    simulations    enzyme    molecular    thriving    excellent    derstand    strains    interactive    interactions    trapped    vr    catalysed    academia    dynamical    computing    dynamics    guiding    fundamental    nano    community    made    cient    as    energy    mo    accelerating    microscopic    intuitive    macrocyclization    un    signalling    surfaces    md    ways    er    domains    source    metastable    hpc    combination    resistant    structural    conformational    extremely    transition    paradigm    undertaking    tions    exploration    sponsible    enzymatic    calculation    explore    effi   

Project "NANOVR" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITY OF BRISTOL 

Organization address
address: BEACON HOUSE QUEENS ROAD
city: BRISTOL
postcode: BS8 1QU
website: www.bristol.ac.uk

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 1˙988˙168 €
 EC max contribution 1˙988˙168 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2019-COG
 Funding Scheme ERC-COG
 Starting year 2020
 Duration (year-month-day) from 2020-06-01   to  2025-05-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY OF BRISTOL UK (BRISTOL) coordinator 1˙988˙168.00

Map

 Project objective

As molecular scientists have made progress in their ability to engineer and design the structure of mo-lecular systems at the nano-scale, a new fundamental challenge has emerged: namely, our ability to un-derstand and engineer molecular dynamics (MD) and flexibility. This limits our ability to carry out effi-cient molecular engineering in a range of important areas, including enzymatic catalysis, ligand-protein kinetics, and molecular signalling. In principle, MD simulations offer an excellent tool for furnishing microscopic insight into the fundamental dynamical and kinetic processes driving important molecular processes. However, the potential energy surfaces which characterize complex nano architectures have an extremely high dimensionality, making the exploration of structural dynamics a challenge; simula-tions tend to get trapped in metastable states, making it difficult to explore important transition path-ways. Drawing on the state-of-the-art in high performance computing [HPC] and virtual reality [VR], NanoVR will develop a new paradigm for undertaking nano-scale design, engineering, and analysis, through a synergistic combination of human design insight on the one hand and computational automation on the other. We will develop an intuitive open-source framework which enables molecular scientists to use VR-enabled interactive MD for guiding the automatic calculation of free energies along dynamical pathways in complex systems. We will highlight the power of this approach by applying it to under-stand enzyme-catalysed peptide macrocyclization, as well as the key protein-ligand interactions re-sponsible for emerging drug resistant strains of influenza. In so doing, we will advance fundamental new microscopic insight into molecular conformational dynamics, and grow a thriving user & develop-er community across both academia and industry committed to accelerating molecular design across important domains spanning biochemistry, materials chemistry, & catalysis.

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The information about "NANOVR" are provided by the European Opendata Portal: CORDIS opendata.

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