Functionalization Workbench

By AbderRahman N Sobh1, Chen-Yu Li1, Nahil Sobh1, Aleksei Aksimentiev1

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 2.1c - published on 22 Nov 2016

doi:10.4231/D3GM81Q11 cite this

Open source: license | download

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Usage

World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Simulation Users

142

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 97 98 100 134 138 142

Users By Organization Type
Type Users
Unidentified 85 (59.44%)
Educational - University 54 (37.76%)
Industry 1 (0.7%)
Educational - Unspec. Level 1 (0.7%)
Educational - Pre-College 1 (0.7%)
National Lab 1 (0.7%)
Users by Country of Residence
Country Users
us UNITED STATES 30 (57.69%)
in INDIA 11 (21.15%)
es SPAIN 3 (5.77%)
au AUSTRALIA 2 (3.85%)
mx MEXICO 1 (1.92%)
de GERMANY 1 (1.92%)
np NEPAL 1 (1.92%)
dz ALGERIA 1 (1.92%)
se SWEDEN 1 (1.92%)
hk HONG KONG 1 (1.92%)

Simulation Runs

1,316

40 63 83 121 134 134 141 153 158 159 162 165 169 171 172 185 185 186 189 192 194 199 223 233 287 327 448 609 680 747 803 839 903 959 1296 1304 1316
Overview
Average Total
Wall Clock Time 5.18 hours 149.45 days
CPU time 10.08 minutes 4.85 days
Interaction Time 42.19 minutes 20.3 days