Hola,
¿eres nuevo aquí?

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

Tengo cuenta

Regístrate

Ver video

VARMET

Financiado

Variational Metadynamics

We propose to extend the time scale accessible to atomistic-based simulation methods from the current range to millisecond and beyond without special-purpose machines. We shall do this by combining and extending two recent deve... ver más

31/12/2020

USI

2M€

Presupuesto del proyecto: 2M€

Líder del proyecto

UNIVERSITA DELLA SVIZZERA ITALIANA No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Ver 2 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2020-12-31

ERC-ADG-2014: ERC Advanced Grant

I+D

Cerrada hace 10 años

0% 100% 100%

2 Participantes

USI

2.49M€ | Lider

ISTOBAL

417.60K€ | 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

SimViRNA Multiscale Simulations of HIV capsid assembly and RNA 265K€ Cerrado

CTQ2009-09370 APLICACIONES DE LA SEMEJANZA MOLECULAR CUANTICA Y DE MODELOS... 11K€ Cerrado

PTQ2021-011776 PharmScreen+: Cribado virtual de librerías moleculares gigan... 115K€ Cerrado

IJC2019-040468-I Multiscale Simulations of the Enzyme-mediated Nucleic Acids... 93K€ Cerrado

VARIAMOLS VAriable ResolutIon Algorithms for macroMOLecular Simulation 1M€ Cerrado

IJCI-2016-27503 Computational studies of enzymatic reactions 64K€ Cerrado

Duración del proyecto: 65 meses Fecha Inicio: 2015-07-29
Fecha Fin: 2020-12-31

Líder del proyecto

UNIVERSITA DELLA SVIZZERA ITALIANA No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 2M€

Descripción del proyecto We propose to extend the time scale accessible to atomistic-based simulation methods from the current range to millisecond and beyond without special-purpose machines. We shall do this by combining and extending two recent developments: a recent reformulation of the enhanced sampling problem into a powerful variational principle that opens a wealth of possibilities and provides a novel and fruitful standpoint for new developments; and a procedure for extracting rates from enhanced runs. We shall apply the methods thus developed to two major problems of great practical interest. One is the lifetime of a ligand-protein bound state. This quantity is not easily accessible experimentally and yet it is crucial in drug design to determine the potency of a drug. We plan to develop a viable and widely applicable way to compute it. The other is a study of crystallization from solution, for which we wish to determine the nucleation mechanism and nucleation rates and understand and control crystal growth. These are all issues of great relevance in engineering, pharmacology and nanotechnology. Besides being relevant on their own merits, these two applications present different challenges to the enhanced methods. We also believe that new methods should not be developed in an abstract way but in close interaction with real-life applications.

Conecta tu I+D

Entra hoy

¿Olvidó su contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores