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

80

12 17 19 24 27 27 29 33 34 32 33 35 36 38 39 44 44 45 47 48 49 52 54 56 61 70 74 80 80

Users By Organization Type
Type Users
Educational - University 39 (48.75%)
Unidentified 37 (46.25%)
Educational - Unspec. Level 1 (1.25%)
Educational - Pre-College 1 (1.25%)
National Lab 1 (1.25%)
Industry 1 (1.25%)
Users by Country of Residence
Country Users
us UNITED STATES 24 (58.54%)
in INDIA 9 (21.95%)
es SPAIN 1 (2.44%)
mx MEXICO 1 (2.44%)
ca CANADA 1 (2.44%)
np NEPAL 1 (2.44%)
dz ALGERIA 1 (2.44%)
hk HONG KONG 1 (2.44%)
ir IRAN, ISLAMIC REPUBLIC OF 1 (2.44%)
au AUSTRALIA 1 (2.44%)

Simulation Runs

609

146 169 189 233 246 246 253 265 270 159 162 165 169 171 172 185 185 186 189 192 194 199 223 233 287 327 448 609 609
Overview
Average Total
Wall Clock Time 8.87 hours 123.86 days
CPU time 10.69 minutes 2.49 days
Interaction Time 28.08 minutes 6.53 days