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Double Incremental Expansion in Potential Energies from Automized Computational Exploration

Total Cost €


EC-Contrib. €






Project "DIEinPEACE" data sheet

The following table provides information about the project.


Organization address
city: AARHUS C
postcode: 8000

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 Denmark [DK]
 Total cost 207˙312 €
 EC max contribution 207˙312 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2018
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2019
 Duration (year-month-day) from 2019-05-01   to  2021-04-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    AARHUS UNIVERSITET DK (AARHUS C) coordinator 207˙312.00


 Project objective

'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.'

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The information about "DIEINPEACE" are provided by the European Opendata Portal: CORDIS opendata.

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