Mountain View
biomedical and healthCAre Data Discovery Index Ecosystem
help Advanced Search
Title: Aldeghi et al. Files for absolute free energy calculations in gromacs.      
dateReleased:
07-06-2016
privacy:
information not avaiable
aggregation:
instance of dataset
dateCreated:
07-06-2016
refinement:
raw
ID:
doi:10.5281/ZENODO.57131
creators:
Aldeghi, Matteo
Heifetz, Alexander
Bodkin, Michael J.
Knapp, Stefan
Biggin, Philip C.
availability:
available
types:
other
description:
These are the files for performing absolute free energy calculations using gromacs as reported in "Accurate calculation of the absolute free energy of binding for drug molecules. Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC. Chem Sci. 2016 Jan 14;7(1):207-218. DOI: 10.1039/C5SC02678D"   The files should prove useful for anyone wishing to try out their own methodology for comparison purposes or even just to repeat the work on a known dataset.  The data is presented as a zip archive that should unpack into a directory called "Aldeghi-et-al-chemical-science-2016".    There are four sub-directories in there and a README.txt file which should explain the details of the data.  
accessURL: https://doi.org/10.5281/ZENODO.57131
storedIn:
Zenodo
qualifier:
not compressed
format:
HTML
accessType:
landing page
authentication:
none
authorization:
none
abbreviation:
ZENODO
homePage: https://zenodo.org/
ID:
SCR:004129
name:
ZENODO

Feedback?

If you are having problems using our tools, or if you would just like to send us some feedback, please post your questions on GitHub.