DIEinPEACE · Double Incremental Expansion in Potential Energies from Automized Computational Exploration
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2019-05-01 → 2021-04-30
- EU contribution
- €207,312
- Participants
- 1
- Scheme
- MSCA-IF-EF-ST
Lines connect the coordinator with its partners.
Results in brief
Double Incremental Expansion in Potential Energies from Automized Computational Exploration
The molecular properties and motion are governed by the forces acting on the atoms. Accurate predictions of these forces can shed some light at reactivity of molecules and provide an atomic level understanding of the world around and within us. However, such predictions are extremely complicated. Currently simple and not accurate enough classical functions are often employed, while a more rigorous approach based on calculations of potential energy surfaces (PESs) with methods of quantum mechanics is computationally too demanding. In this project, we aimed at bridging this gap and finding ways to accurate and fast theoretical computations of PESs for large molecular systems of biochemical interest. To that end, we: i) developed new theoretical approaches; ii) implemented them in open-source program codes; iii) demonstrated their performance on test molecular systems. The new approaches show a considerable reduction in the computational cost of the overall PES construction compared to the known and more conventional methods and, therefore, can target larger molecular systems than previously accessible. Further computational gain can be reached by combining the developed methodologies in a unified framework making us one step closer to theoretical simulations of large biochemical systems.
Data: CORDIS, © European Union
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.""
Original text from CORDIS.
Participants
- AARHUS UNIVERSITET · Aarhus CCoordinatorDenmark
Links
- View on CORDIS
- DOI: 10.3030/835776
- https://chem.au.dk/en/research/research-areas/theoreticalchemistry/midas/staff/
Data: CORDIS, © European Union