Functionalization Workbench

By AbderRahman N Sobh1, Chen-Yu Li1

1. University of Illinois at Urbana-Champaign

Using molecular dynamic simulation - explore the interactions between a molecular structure and substrate when they are linked together.

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Version 2.1 - published on 30 Mar 2016

doi:10.4231/D3CJ87M7F cite this

This tool is closed source.

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Usage

World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Simulation Users

87

7 12 15 21 24 24 26 30 31 32 33 35 36 38 39 44 44 45 47 48 49 52 54 56 61 70 74 80 87

Users By Organization Type
Type Users
Educational - University 45 (51.72%)
Unidentified 38 (43.68%)
Educational - Unspec. Level 1 (1.15%)
Educational - Pre-College 1 (1.15%)
National Lab 1 (1.15%)
Industry 1 (1.15%)
Users by Country of Residence
Country Users
us UNITED STATES 27 (57.45%)
in INDIA 10 (21.28%)
es SPAIN 3 (6.38%)
au AUSTRALIA 1 (2.13%)
mx MEXICO 1 (2.13%)
de GERMANY 1 (2.13%)
np NEPAL 1 (2.13%)
dz ALGERIA 1 (2.13%)
hk HONG KONG 1 (2.13%)
ir IRAN, ISLAMIC REPUBLIC OF 1 (2.13%)

Simulation Runs

674

40 63 83 121 134 134 141 153 158 159 162 165 169 171 172 185 185 186 189 192 194 199 223 233 287 327 448 609 674
Overview
Average Total
Wall Clock Time 7.93 hours 124.54 days
CPU time 9.55 minutes 2.5 days
Interaction Time 27.31 minutes 7.15 days