Publications

Bidirectional path-based non-equilibrium simulations for binding free energy
Alessia Ghidini, Eleonora Serra, Sergio Decherchi, Andrea Cavalli
Molecular Physics. 2024
https://doi.org/10.1080/00268976.2024.2374465

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