figshare
Browse
Table_1.xls (5.5 kB)

Different chelation energy calculation scenarios used in this study.

Download (0 kB)
dataset
posted on 2014-06-04, 14:43 authored by Vasanthanathan Poongavanam, Casper SteinmannCasper Steinmann, Jacob Kongsted
a

Time is for energy evaluation on 8 CPU cores.

b

Time is for FMO-MP2 energy evaluation on 80 CPU cores.

History

Usage metrics

    PLOS ONE

    Categories

    Keywords

    Computational biologypharmacologyDrug research and developmentdrug designComputer-aided drug designdrug discoveryHIV drug discoverychemistrycomputational chemistrymedicinal chemistrychelationscenarios

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC