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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.

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

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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