Unfolding the prospects of computational (bio)materials modeling
| العنوان: | Unfolding the prospects of computational (bio)materials modeling |
|---|---|
| المؤلفون: | Pietro Asinari, Giuseppe Milano, G. J. Agur Sevink, Jozef A. Liwo, Donal MacKernan, Ignacio Pagonabarraga |
| المساهمون: | Sevink, G. J. A., Liwo, J. A., Asinari, P., Mackernan, D., Milano, G., Pagonabarraga, I. |
| المصدر: | Dipòsit Digital de la UB Universidad de Barcelona Journal of Chemical Physics, 153(10), 100901 The Journal of Chemical Physics |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Computer science, force-field, General Physics and Astronomy, (bio)materials, Molecular dynamics, 010402 general chemistry, 01 natural sciences, modelling, Consistency (database systems), 0103 physical sciences, Aprenentatge automàtic, Machine learning, Selection (linguistics), Dinàmica molecular, Physical and Theoretical Chemistry, modelling, (bio)materials, 010304 chemical physics, business.industry, biomolecular systems, Viewpoints, Sketch, 0104 chemical sciences, Coarse-grained computational models, potentials, Data exchange, Computer data storage, Systems engineering, State (computer science), business, Data migration |
| الوصف: | In this perspective communication, we briefly sketch the current state of computational (bio)materials research and discuss possible solutions for the four challenges that have been increasingly identified within this community: i) the desire to develop a unified framework for testing the consistency of implementation and of physical accuracy for newly developed methodologies, ii) the selection of a standard format that can deal with the diversity of simulation data and at the same time simplifies data storage, data exchange and data reproduction, iii) how to deal with the generation, storage and analysis of massive data, and iv) the benefits of efficient ’core’ engines. Expressed viewpoints are the result of discussions between computational stakeholders during a Lorentz Center workshop with the prosaic title Workshop on Multi-scale Modelling and are aimed at: i) improving validation, reporting and reproducibility of computational results, ii) improving data migration between simulation packages and with analysis tools, iii) popularising the use of coarse-grained and multi-scale computational tools among non-experts, opening up these modern computational developments to an extended user community. Ministerio de Ciencia, Innovacion y Universidades Generalitat de Catalunya Swiss National Science Foundation National Science Center of Poland Italian National Project |
| وصف الملف: | application/pdf |
| اللغة: | English |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9192cb37b8234d5aef15f21dfb0d32ce https://hdl.handle.net/11588/919344 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....9192cb37b8234d5aef15f21dfb0d32ce |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |