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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.

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

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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