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NANOVR SIGNED

Nanoscale Design using Virtual Reality

Total Cost €

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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.

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

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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