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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.

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

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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