Publications

The need to implement FAIR principles in biomolecular simulations
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, Chie-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Cristophe Chipot, Lillian T. Chong, (...) Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, 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. Gonzalez-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, Kersten 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, José N. Onuchic, Alexey Onufriev, Silvia Osuna, Giulia Palermo, Anna R. Panchenko, Sergio Pantano, CArol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropalo, 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
Nature Methods. 2025
https://doi.org/10.1038/s41592-025-02635-0

MD-DATA: the legacy of the ABC Consortium
Adam Hospital, Modesto Orozco
Biophysical Reviews. 2024
https://doi.org/10.1007/s12551-024-01197-3

A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort
Daniel Beltrán, Adam Hospital, Josep Lluís Gelpí, Modesto Orozco
Nucleic Acids Research 52(D1):D393–D403. 2024
https://doi.org/10.1093/nar/gkad991

Deliverables

D1.1: Specification on file format, metadata and provenance record requirements
February 28, 2024 View

D2.1: Report on the evaluation of requirements and technical alternatives
March 11, 2024 View

D3.1: Interim report on the specific technical requirements and strategies used on the pilot cases
February 29, 2024 View

D4.1: Data management plan
August 31, 2023 View

D4.2: Dissemination, communication and stakeholder engagement plan
October 20, 2023 View

D4.3: Preliminary report on sustainability models for the MDDB infrastructure
April 4, 2024 View

D5.1: Project handbook
July 25, 2023 View

D5.2: Website and communication tools
June 30, 2023 View

D5.3: First policy brief
March 28, 2024 View