Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

ERIKLINDAHLERC2007

Financiado

Cerrado

Multiscale and Distributed Computing Algorithms for Biomolecular Simulation and...

Multiscale and Distributed Computing Algorithms for Biomolecular Simulation and Efficient Free Energy Calculations The long-term goal of our research is to advance the state-of-the-art in molecular simulation algorithms by 4-5 orders of magnitude, particularly in the context of the GROMACS software we are developing. This is an immense challen... ver más

31/08/2013

KTH

992K€

Presupuesto del proyecto: 992K€

Líder del proyecto

KUNGLIGA TEKNISKA HOEGSKOLAN No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 2 Participantes

Financiación concedida El organismo FP7 notifico la concesión del proyecto el día 2013-08-31 No tenemos la información de la convocatoria

0% 100% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

2 Participantes

KTH

0.00€ | Lider

STOCKHOLMS UNIVERSITET

N.D. | Participante

Conecta tu I+D

¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video

Proyectos interesantes

BIOMOL. SIMULATION Development of multi scale molecular models force fields an... 1M€ Cerrado

BINARYBIO Commercialization of distributed cloud solutions for biomo... 137K€ Cerrado

HTMD Feasibility assessment of a cloud application platform for r... 71K€ Cerrado

eDrug Drug eDesign Building the next generation of software solut... 149K€ Cerrado

iEBDD A Software Interface for Interactive Ensemble Based Drug Des... 150K€ Cerrado

PROTEIN-SURF SIM Program Development for the Molecular Simulation of Protein... 151K€ Cerrado

Líder del proyecto

KUNGLIGA TEKNISKA HOEGSKOLAN No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 992K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto The long-term goal of our research is to advance the state-of-the-art in molecular simulation algorithms by 4-5 orders of magnitude, particularly in the context of the GROMACS software we are developing. This is an immense challenge, but with huge potential rewards: it will be an amazing virtual microscope for basic chemistry, polymer and material science research; it could help us understand the molecular basis of diseases such as Creutzfeldt-Jacob, and it would enable rational design rather than random screening for future drugs. To realize it, we will focus on four critical topics: • ALGORITHMS FOR SIMULATION ON GRAPHICS AND OTHER STREAMING PROCESSORS: Graphics cards and the test Intel 80-core chip are not only the most powerful processors available, but this type of streaming architectures will power many supercomputers in 3-5 years, and it is thus critical that we design new streamable MD algorithms. • MULTISCALE MODELING: We will develop virtual-site-based methods to bridge atomic and mesoscopic dynamics, QM/MM, and mixed explicit/implicit solvent models with water layers around macromolecules. • MULTI-LEVEL PARALLEL & DISTRIBUTED SIMULATION: Distributed computing provides virtually infinite computer power, but has been limited to small systems. We will address this by combining SMP parallelization and Markov State Models that partition phase space into transition/local dynamics to enable distributed simulation of arbitrary systems. • EFFICIENT FREE ENERGY CALCULATIONS: We will design algorithms for multi-conformational parallel sampling, implement Bennett Acceptance Ratios in Gromacs, correction terms for PME lattice sums, and combine standard force fields with polarization/multipoles, e.g. Amoeba. We have a very strong track record of converting methodological advances into applications, and the results will have impact on a wide range of fields from biomolecules and polymer science through material simulations and nanotechnology.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores