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 2.1a - published on 20 Jul 2016

doi:10.4231/D3NK36625 cite this

Open source: license | download

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Usage

World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Simulation Users

96

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 89 91 94 96

Users By Organization Type
Type Users
Educational - University 49 (50.52%)
Unidentified 44 (45.36%)
Industry 1 (1.03%)
Educational - Unspec. Level 1 (1.03%)
Educational - Pre-College 1 (1.03%)
National Lab 1 (1.03%)
Users by Country of Residence
Country Users
us UNITED STATES 28 (57.14%)
in INDIA 11 (22.45%)
es SPAIN 3 (6.12%)
hk HONG KONG 1 (2.04%)
au AUSTRALIA 1 (2.04%)
ir IRAN, ISLAMIC REPUBLIC OF 1 (2.04%)
ca CANADA 1 (2.04%)
my MALAYSIA 1 (2.04%)
dk DENMARK 1 (2.04%)
bg BULGARIA 1 (2.04%)

Simulation Runs

835

40 63 83 121 134 134 141 153 158 159 162 165 169 171 172 185 185 186 189 192 194 199 223 233 287 327 448 609 680 747 803 835
Overview
Average Total
Wall Clock Time 6.63 hours 127.68 days
CPU time 8.49 minutes 2.72 days
Interaction Time 24.08 minutes 7.72 days