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Accelerating metal-directed assembly, recognition and catalysis with computational methods

Total Cost €


EC-Contrib. €






 MetAccembly project word cloud

Explore the words cloud of the MetAccembly project. It provides you a very rough idea of what is the project "MetAccembly" about.

perspective    extended    poorly    self    discovery    metals    amyloid    acquire    reached    power    remarkably    site    inhibition    time    basic    metallocofactors    phenomena    protein    approved    milliseconds    conformational    found    enhances    first    reasonable    computational    catalysis    biological    combine    biomolecules    describe    enzymes    insights    bond    diversity    biocatalysis    recognition    full    contrast    displayed    active    cancer    position    neurodegenerative    gain    biomolecular    techniques    tms    bio    dynamics    place    occurring    structure    biology    disorders    enzyme    vibrations    maturity    electronic    understand    molecular    drugs    assembly    directed    femtoseconds    mri    core    extremely    seconds    independence    agents    metal    broad    versatile    mechanism    professional    drug    functions    ultrafast    applicable    catalytic    span    accelerated    playing    amd    ions    slow    interactions    diseases    transition    scales   

Project "MetAccembly" data sheet

The following table provides information about the project.


Organization address
city: GIRONA
postcode: 17004

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 Spain [ES]
 Project website
 Total cost 158˙121 €
 EC max contribution 158˙121 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2014
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2015
 Duration (year-month-day) from 2015-05-01   to  2017-04-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAT DE GIRONA ES (GIRONA) coordinator 158˙121.00


 Project objective

Transition metals (TMs) are found in the core of several phenomena such as catalysis, self-assembly and (bio)molecular recognition and are directly involved in a number of diseases that span from cancer to neurodegenerative disorders. The presence of metal ions or metallocofactors in the active site of enzymes remarkably enhances the diversity of functions displayed by these biomolecules. TMs are also basic elements of approved drugs and MRI contrast agents playing a key role in biomolecular recognition. Metals in biology are extremely important but are also extremely complex to characterize and its role in processes such as protein assembly and molecular recognition is still poorly understood. These important biological processes take place in a broad range of time scales that span from ultrafast bond vibrations occurring in femtoseconds to slow conformational changes that require milliseconds to even seconds to be completed. The long-term goal of this project is to understand how and where these interactions occur. In the first goal of this proposal, we aim to develop a novel computational method (extended aMD) based on accelerated molecular dynamics that can be used to gain insights into metal-directed assembly, molecular recognition and biocatalysis at a reasonable computational cost. The second research goal of the proposal is to combine state of the art techniques of electronic structure with the new computational method to gain insight into the TMs-driven assembly, biomolecular recognition and catalysis mechanism of amyloid formation, inhibition and catalytic power. Extended aMD will be a versatile method that in principle will be applicable to describe assembly of large biomolecules. Applications in the field of enzyme design and drug discovery are expected in the long-term. After the execution of this project, the applicant will acquire a wider perspective on the field, as well as reached a position of full independence and professional maturity.


year authors and title journal last update
List of publications.
2015 Yinglong Miao, Ferran Feixas, Changsun Eun, J. Andrew McCammon
Accelerated molecular dynamics simulations of protein folding
published pages: 1536-1549, ISSN: 0192-8651, DOI: 10.1002/jcc.23964
Journal of Computational Chemistry 36/20 2019-07-24

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

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