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MetAccembly

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

Total Cost €

0

EC-Contrib. €

0

Partnership

0

Views

0

 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.

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

Project "MetAccembly" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAT DE GIRONA 

Organization address
address: PLACA SANT DOMENEC 3
city: GIRONA
postcode: 17004
website: www.udg.es

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 https://ferranfeixas.wordpress.com/
 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

 Partnership

Take a look of project's partnership.

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

Map

 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.

 Publications

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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