Domain-Specific Energy Modeling for Drug Discovery and Magnetohydrodynamics Applications

Author:

Carpentieri Lorenzo1ORCID,D'Antonio Marco1ORCID,Fan Kaijie2ORCID,Crisci Luigi1ORCID,Cosenza Biagio1ORCID,Ficarelli Federico3ORCID,Cesarini Daniele3ORCID,Accordi Gianmarco4ORCID,Gadioli Davide4ORCID,Palermo Gianluca4ORCID,Thoman Peter5ORCID,Salzmann Philip5ORCID,Gschwandtner Philipp6ORCID,Wippler Markus7ORCID,Marchetti Filippo8ORCID,Gregori Daniele8ORCID,Beccari Andrea Rosario9ORCID

Affiliation:

1. University of Salerno, Italy

2. Technical University of Berlin, Germany and University of Salerno, Italy

3. CINECA, Italy

4. Polytechnic University of Milan, Italy

5. University of Innsbruck, Austria

6. University of Innsbruck, Austria and PH3 GmbH, Austria

7. PH3 GmbH, Austria

8. E4 Computer Engineering SpA, Italy

9. Dompé Farmaceutici Spa, Italy

Funder

Erasmus+

EuroHPC

Publisher

ACM

Reference46 articles.

1. 2023. SYnergy API. https://github.com/unisa-hpc/SYnergy 2023. SYnergy API. https://github.com/unisa-hpc/SYnergy

2. AMD. 2023. ROCm System Management Interface. https://github.com/RadeonOpenCompute/rocm_smi_lib AMD. 2023. ROCm System Management Interface. https://github.com/RadeonOpenCompute/rocm_smi_lib

3. Andrea  R Beccari , Carlo Cavazzoni , Claudia Beato, and Gabriele Costantino. 2013 . LiGen : a high performance workflow for chemistry driven de novo design. Andrea R Beccari, Carlo Cavazzoni, Claudia Beato, and Gabriele Costantino. 2013. LiGen: a high performance workflow for chemistry driven de novo design.

4. Survey of public domain software for docking simulations and virtual screening

5. Urgent computing for decision support in critical situations

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