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MetAccembly

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

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.

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

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 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.	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

List of publications.
year	authors and title	journal	last update
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.