Ab Initio Prediction of Protein Structure: Viewing Protein Folding as the Intramolecular Solvation Problem

Provider

Czech Science Foundation

Programme

Standard projects

Call for proposals

SGA0202600001

Main participants

Ústav organické chemie a biochemie AV ČR, v. v. i.

Contest type

VS - Public tender

Contract ID

26-22168S

Project name in Czech

Ab Initio Prediction of Protein Structure: Viewing Protein Folding as the Intramolecular Solvation Problem

Annotation in Czech

Is the vast conformational space of oligopeptides and proteins amenable to ab initio structural predictions? We propose multidisciplinary research that combines state-of-the-art computational chemistry and accurate machine-learned oligopeptide potentials with applications in molecular biophysics and structural biology. First, we will develop a new computational tool, denoted tentatively as QMLFold. This would allow us to enter ‘terra incognita’ of protein structure predictions - oligopeptides, intrinsically disordered proteins, or smaller de novo designed (metallo)-proteins; all of them with great biological, medical or industrial potential. Notably, QMLFold will view protein folding from a conceptually different perspective, as a ‘universal solvation problem’ (i.e., as a covalently linked ensemble of amino acid side chains, solvated in themselves) which is in stark contrast to the standard atomistic approach, adopted in force-field simulations.The experimental validation of QMLFold will involve the synthesis and structural characterization of designed (metallo-)proteins.

R&D category

ZV - Basic research

OECD FORD - main branch

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

OECD FORD - secondary branch

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OECD FORD - another secondary branch

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CEP - equivalent branches <br>(according to the <a href="http://www.vyzkum.cz/storage/att/E6EF7938F0E854BAE520AC119FB22E8D/Prevodnik_oboru_Frascati.pdf">converter</a>)

AF - Documentation, librarianship, work with information<br>BC - Theory and management systems<br>BD - Information theory<br>IN - Informatics

Realization period - beginning

Jan 1, 2026

Realization period - end

Dec 31, 2028

Project status

Z - Beginning multi-year project

Latest support payment

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Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data delivery code

CEP26-GA0-GA-R

Data delivery date

May 4, 2026

Total approved costs

8,196 thou. CZK

Public financial support

6,378 thou. CZK

Other public sources

0 thou. CZK

Non public and foreign sources

1,818 thou. CZK