ARCHIVE
QMMM_geometries.tar.gz (3.38 MB)
.PART-AA
MD_trajectories.tar.gz.part-aa (9 GB)
.PART-AB
MD_trajectories.tar.gz.part-ab (9 GB)
.PART-AC
MD_trajectories.tar.gz.part-ac (9 GB)
.PART-AD
MD_trajectories.tar.gz.part-ad (9 GB)
.PART-AE
MD_trajectories.tar.gz.part-ae (9 GB)
.PART-AF
MD_trajectories.tar.gz.part-af (6.15 GB)
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Structural Characterization of Arginine Fingers - Identification of an Arginine Finger for the Pyrophosphatase dUTPases
dataset
posted on 2021-09-13, 18:33 authored by Reynier Suardiaz Del Rio, Edina Rosta, Gergely Nagy, Anna Lopata, Olivér Ozohanics, Károly Vékey, Bernard R Brooks, Ibolya Leveles, Judit Tóth, Beata G VértessyThis data contains classical MD trajectories and QM/MM reaction path geometries.
The files are compressed as tarballs. Some files were split in smaller files. The whole original file can be obtained by using the cat command in unix.warehouse.tar.gz contain preliminary data and test calculations not explicitly mentioned in the publication. As we plan to include a link to this data in the final version of the article we prefer to keep restricted the access to this part of the data.
Funding
Phosphate Processing in Enzymes: Structure, Dynamics and Chemistry
European Commission
Find out more...Atomistic and Systems-level Modeling of Phosphate Catalysis
Biotechnology and Biological Sciences Research Council
Find out more...
