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NANOVR

Financiado

Nanoscale Design using Virtual Reality

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 mol... ver más

30/04/2027

USC

2M€

Presupuesto del proyecto: 2M€

Líder del proyecto

UNIVERSIDAD DE SANTIAGO DE COMPOSTELA No se ha especificado una descripción o un objeto social para esta compañía.

Total investigadores 234

Ver 3 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2020-02-17

Línea de financiación objetivo El proyecto se financió a través de la siguiente ayuda:

ERC-2019-COG: ERC Consolidator Grant

I+D

Cerrada hace 5 años

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3 Participantes

USC

1.99M€ | Lider

HOLMEN PAPER

473.72K€ | Participante

UNIVERSITY OF BRISTOL

N.D. | Participante

Últimas noticias

27-11-2024: Videojuegos y creaci... Se abre la línea de ayuda pública: Ayudas para la promoción del sector del videojuego, del pódcast y otras formas de creación digital

27-11-2024: DGIPYME En las últimas 48 horas el Organismo DGIPYME ha otorgado 1 concesiones

27-11-2024: FUNDACION-EOI En las últimas 48 horas el Organismo FUNDACION EOI ha otorgado 2 concesiones

Duración del proyecto: 86 meses Fecha Inicio: 2020-02-17
Fecha Fin: 2027-04-30

Líder del proyecto

UNIVERSIDAD DE SANTIAGO DE COMPOSTELA

Total investigadores 234

Presupuesto del proyecto 2M€

Descripción del proyecto 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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