Molecular Dynamics Data Bank. The European Repository for Biosimulation Data

Informations projet

MDDB

N° de convention de subvention: 101094651

DOI

10.3030/101094651

Projet clôturé

Date de signature de la CE 1 Decembre 2022

Date de début 1 Mars 2023

Date de fin 31 Août 2026

Financé au titre de

• Research infrastructures

Coût total

€ 2 649 626,50

Contribution de l’UE

€ 2 649 626,50

Coordonné par

FUNDACIO INSTITUT DE RECERCA BIOMEDICA (IRB BARCELONA)
Spain

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

Documents, reports (8)

Report on the evaluation of requirements and technical alternatives

Requirements gathered, existing databases, and community feedback, and plan to define and test technical alternatives to address them.

Data Management Plan

Project initial data management plan

Specification of file format, metadata and provenance record requirements

Technical report describing the requirements from the community, major codes and infrastructure database for efficient compressed storage and interoperability.

Dissemination, communication and stakeholder engagement plan

Report describing the training, and dissemination and communication activities planned by the project, including a list of foreseen workshops, community meetings, webinars, publications and other activities, their foreseen topics and target audiences.

Project Handbook

Report containing operational information such as project management structure, reporting procedures, communication protocols, document templates, etc. Procedures for internal communication, risk monitoring, decision-making.

Preliminary report on sustainability models for the MDDB infrastructure

Report with information on the methodology envisaged by MDDB to design the sustainability model, including outcomes from discussions held with relevant stakeholders and potential alternatives for the infrastructure sustainability model.

First policy brief

Short policy brief on the needs of end user communities and the data management and technical solutions explored by MDDB.

Interim report on the specific technical requirements and strategies used on the pilot cases

Preliminary comparative analysis on technical requirements and technical solutions, data management procedures in practice in the present DB projects

Websites, patent fillings, videos etc. (1)

Website and communication tools

Project website and main communication tools in operation

Publications

Peer reviewed articles (5)

MD-DATA: the legacy of the ABC Consortium

Auteurs: Adam Hospital, Modesto Orozco
Publié dans: Biophysical Reviews, 2024, ISSN 1867-2469
Éditeur: Springer
DOI: 10.1007/s12551-024-01197-3

A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort

Auteurs: Daniel Beltrán, Adam Hospital, Josep Lluís Gelpí, Modesto Orozco
Publié dans: Nucleic Acids Research, Numéro 52, 2024, ISSN 1362-4962
Éditeur: Oxford University Press
DOI: 10.1093/nar/gkad991

The need to implement FAIR principles in biomolecular simulations

Auteurs: Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas E. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert L. de Groot, Lucie Delemotte, Marco De Vivo, Jonathan W. Essex, Franca Fraternali, Jiali Gao, Josep Ll. Gelpí, Francesco L. Gervasio, Fernando D. González-Nilo, Helmut Grubmüller, Marina G. Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, William L. Jorgensen, Shina C. L. Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun L. Luo, F. Javier Luque, Charlotte I. Lynch, Alexander D. MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian J. Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan L. O’Mara, Mary Jo Ondrechen, Jose N. Onuchic, Alexey Onufriev, Sílvia Osuna, Giulia Palermo, Anna R. Panchenko, Sergio Pantano, Carol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropaolo, Jean-Philip Piquemal, Adolfo B. Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Rothlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, D. Peter Tieleman, Irina G. Tikhonova, Julian Tirado-Rives, Iñaki Tuñón, Marc W. van der Kamp, David van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey D. Wetmore, Travis J. Wheeler, Chung F. Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco
Publié dans: Nature Methods, Numéro 22, 2025, ISSN 1548-7091
Éditeur: Springer Science and Business Media LLC
DOI: 10.1038/S41592-025-02635-0

Theoretical approaches to tracing conformational polymorphism of proteins

Auteurs: Miłosz Wieczór, Gerard Carol, Pablo Navarro, Adam Hospital, Modesto Orozco
Publié dans: Current Opinion in Structural Biology, Numéro 101, 2026, ISSN 0959-440X
Éditeur: Elsevier BV
DOI: 10.1016/J.SBI.2026.103392

hexABC seeking the physical code of DNA

Auteurs: Federica Battistini, Miłosz Wieczór, Adam Hospital, Marco Pasi, Juan Pablo Arcón, Israel Serrano-Chacón, Alba Sala, Subhamoy Deb, Agustín García-Doñate, Matthew Burman, Elliot W. Chan, Liwei Chang, Gabriela da Rosa, Jorge R. Espinosa, Gia Linh Hoang, Kazi A. Hossain, Michał Jurkowski, Romain Poupon, Rahul Sharma, Ran Sun, Thomas C. Bishop, Paolo Carloni, Thomas E. Cheatham, Rosana Collepardo-Guevara, Jacek Czub, Pablo D. Dans, Sarah A. Harris, Charles Laughton, Rodrigo Galindo-Murillo, John H. Maddocks, Agnes Noy, Alberto Pérez, Daiva Petkevičiūtė-Gerlach, Modesto Orozco
Publié dans: Nature Communications, Numéro 17, 2026, ISSN 2041-1723
Éditeur: Springer Science and Business Media LLC
DOI: 10.1038/S41467-026-74390-5