guest ::
| Home > Publications database > From Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake > print |
| Home > Publications database > From Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake > print |
| 001 | 1034806 | ||
| 005 | 20250203103403.0 | ||
| 037 | _ | _ | |a FZJ-2024-07559 |
| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Bergeest, Christian |0 P:(DE-Juel1)194563 |b 0 |e First author |u fzj |
| 111 | 2 | _ | |a INM Retreat 2024 |c Jülich |d 2024-11-19 - 2024-11-20 |w Germany |
| 245 | _ | _ | |a From Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake |
| 260 | _ | _ | |c 2024 |
| 336 | 7 | _ | |a Conference Paper |0 33 |2 EndNote |
| 336 | 7 | _ | |a INPROCEEDINGS |2 BibTeX |
| 336 | 7 | _ | |a conferenceObject |2 DRIVER |
| 336 | 7 | _ | |a CONFERENCE_POSTER |2 ORCID |
| 336 | 7 | _ | |a Output Types/Conference Poster |2 DataCite |
| 336 | 7 | _ | |a Poster |b poster |m poster |0 PUB:(DE-HGF)24 |s 1736767616_12730 |2 PUB:(DE-HGF) |x After Call |
| 502 | _ | _ | |c RWTH Aachen |
| 536 | _ | _ | |a 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) |0 G:(DE-HGF)POF4-5111 |c POF4-511 |f POF IV |x 0 |
| 536 | _ | _ | |a 5241 - Molecular Information Processing in Cellular Systems (POF4-524) |0 G:(DE-HGF)POF4-5241 |c POF4-524 |f POF IV |x 1 |
| 536 | _ | _ | |a HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612) |0 G:(DE-Juel1)HDS-LEE-20190612 |c HDS-LEE-20190612 |x 2 |
| 700 | 1 | _ | |a Alfonso-Prieto, Mercedes |0 P:(DE-Juel1)169976 |b 1 |u fzj |
| 700 | 1 | _ | |a Rizzi, Andrea |0 P:(DE-Juel1)180791 |b 2 |u fzj |
| 700 | 1 | _ | |a Mandelli, Davide |0 P:(DE-Juel1)190906 |b 3 |u fzj |
| 700 | 1 | _ | |a Assent, Ira |0 P:(DE-Juel1)188313 |b 4 |u fzj |
| 700 | 1 | _ | |a Berlage, Thomas |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Rossetti, Giulia |0 P:(DE-Juel1)145921 |b 6 |e Corresponding author |u fzj |
| 909 | C | O | |o oai:juser.fz-juelich.de:1034806 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)194563 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)169976 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 2 |6 P:(DE-Juel1)180791 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 3 |6 P:(DE-Juel1)190906 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)188313 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 6 |6 P:(DE-Juel1)145921 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Engineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action |1 G:(DE-HGF)POF4-510 |0 G:(DE-HGF)POF4-511 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Enabling Computational- & Data-Intensive Science and Engineering |9 G:(DE-HGF)POF4-5111 |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Natural, Artificial and Cognitive Information Processing |1 G:(DE-HGF)POF4-520 |0 G:(DE-HGF)POF4-524 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Molecular and Cellular Information Processing |9 G:(DE-HGF)POF4-5241 |x 1 |
| 914 | 1 | _ | |y 2024 |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)JSC-20090406 |k JSC |l Jülich Supercomputing Center |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)INM-9-20140121 |k INM-9 |l Computational Biomedicine |x 1 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-8-20210421 |k IAS-8 |l Datenanalyse und Maschinenlernen |x 2 |
| 980 | _ | _ | |a poster |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)INM-9-20140121 |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-8-20210421 |
| 980 | _ | _ | |a UNRESTRICTED |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|