Hola,
¿eres nuevo aquí?

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

Tengo cuenta

Regístrate

Ver video

DIEinPEACE

Financiado

Double Incremental Expansion in Potential Energies from Automized Computational...

Double Incremental Expansion in Potential Energies from Automized Computational Exploration "Modern computational methods of quantum chemistry are valuable and well-established tools for interpretations, refinements, and even predictions of experimental results. Recent advances within linear-scaling (with the system size... ver más

30/04/2021

207K€

Presupuesto del proyecto: 207K€

Líder del proyecto

AARHUS UNIVERSITET 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 2021-04-30

MSCA-IF-2018: Individual Fellowships

I+D

Cerrada hace 6 años

0% 100% 100%

Información adicional privada

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

2 Participantes

207.31K€ | Lider

UROMAC SYSTEMS SA

160.80K€ | 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

CTQ2015-69363-P OMPUTACION DEL ESTADO EXCITADO: DE ESPECTROS MOLECULARES A S... 58K€ Cerrado

StanDUP Static and Dynamic aproaches: A Unified Framework for Predic... 176K€ Cerrado

DRESSED-pCCD Devising Reliable Electronic Structure Schemes through Eclec... 1M€ Cerrado

aCCuracy Turning gold standard quantum chemistry into a routine simul... 1M€ Cerrado

BES-2016-076986 PROGRESO EN TOPOLOGIA QUIMICO CUANTICA CUANTITATIVA: DE LA E... 93K€ Cerrado

BES-2015-072055 SIMULACION DE PROCESOS REACTIVOS EN PROTEINAS Y ENZIMAS MEDI... 93K€ Cerrado

Duración del proyecto: 24 meses Fecha Inicio: 2019-04-05
Fecha Fin: 2021-04-30

Líder del proyecto

AARHUS UNIVERSITET No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 207K€

Descripción del proyecto "Modern computational methods of quantum chemistry are valuable and well-established tools for interpretations, refinements, and even predictions of experimental results. Recent advances within linear-scaling (with the system size) approaches allowed routine and efficient treatments of electronic structures of much larger molecular systems than those accessible in previous decades. This has the potential to extend the applicability of quantum chemistry to very large biomolecules. However, reaching a close to linear-scaling behavior for a single point calculation is by no means near to providing an efficient description of the total potential energy surface. Because potential energy surfaces are cornerstones for obtaining a detailed knowledge of reactivity, photochemical properties, vibrational motion, etc., development of a computationally inexpensive but accurate quantum chemical methodology for potential energy surface calculations of large biomolecules (such as proteins) is of extreme importance for chemical science. The proposed project aims at filling this gap by developing an ab initio, linear-scaling, and ""black-box"" machinery for protein potential energy surfaces calculations, where the linear-scaling refers to the total computational cost. This will be achieved by combining ideas of partitioning the total system into subsystems and incremental expansions of potential energy surfaces with efficient and accurate computational algorithms and modern concepts of machine leaning. The proposed strategy will enable theoretical spectra simulations for much larger biomolecules. This will significantly advance the current stage of the field and help to reveal many new and intricate details about structures and dynamics of proteins."

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores