| Authors |
Battistini, Federica ; Wieczór, Miłosz ; Hospital, Adam ; Pasi, Marco ; Arcón, Juan Pablo ; Serrano-Chacón, Israel ; Sala, Alba ; Deb, Subhamoy ; García-Doñate, Agustín ; Burman, Matthew ; Chan, Elliot W ; Chang, Liwei ; da Rosa, Gabriela ; Espinosa, Jorge R ; Hoang, Gia Linh ; Hossain, Kazi A ; Jurkowski, Michał ; Poupon, Romain ; Sharma, Rahul ; Sun, Ran ; Bishop, Thomas C ; Carloni, Paolo ; Cheatham, Thomas E ; Collepardo-Guevara, Rosana ; Czub, Jacek ; Dans, Pablo D ; Harris, Sarah A ; Laughton, Charles ; Galindo-Murillo, Rodrigo ; Maddocks, John H ; Noy, Agnes ; Pérez, Alberto ; Petkevičiūtė-Gerlach, Daiva ; Orozco, Modesto |
| Abstract [eng] |
We present a tour de force of atomistic molecular dynamics simulations involving the coordinated effort of 14 research groups of the Ascona B-DNA Consortium (ABC). This initiative provides a complete characterization of the 2080 DNA hexamers embedded in 190 carefully selected 20-mer duplexes, each simulated in replicate for at least 10 microseconds in explicit solvent. The consortium generates 0.25 petabytes of data, capturing millisecond-scale ensembles at the oligomer level and dynamics up to 10-1 seconds at the base-pair level. Analysis yields a comprehensive description of sequence-dependent DNA properties, including rare events such as backbone transitions, reversible base-pair changes, and partial unfolding. Processing these atomistic ensembles reveals a hidden physical code of DNA, helping explain rules of genome composition and evolution beyond coding regions. This community effort delivers unprecedented, validated FAIR data to support coarse-grained and AI models of DNA at cellular scale. |
