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Functionalization Workbench

By AbderRahman N Sobh1, Jasper Taylor Maniates-Selvin1, Kaustubh Bhalerao1, Adri van Duin2, Chen-Yu Li1

1. University of Illinois at Urbana-Champaign 2. Penn State University

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

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Version 1.0c - published on 14 Apr 2014

doi:10.4231/D38C9R435 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

45

12 17 19 24 27 27 29 33 34 35 36 38 39 41 39 44 44 45 45

Users By Organization Type
Type Users
Educational - University 26 (57.78%)
Unidentified 15 (33.33%)
Educational - Unspec. Level 1 (2.22%)
Educational - Pre-College 1 (2.22%)
National Lab 1 (2.22%)
Industry 1 (2.22%)
Users by Country of Residence
Country Users
us UNITED STATES 15 (50%)
in INDIA 8 (26.67%)
ir IRAN, ISLAMIC REPUBLIC OF 1 (3.33%)
de GERMANY 1 (3.33%)
es SPAIN 1 (3.33%)
mx MEXICO 1 (3.33%)
au AUSTRALIA 1 (3.33%)
dz ALGERIA 1 (3.33%)
hk HONG KONG 1 (3.33%)

Simulation Runs

186

146 169 189 233 246 246 253 265 270 271 274 277 281 283 172 185 185 186 186
Overview
Average Total
Wall Clock Time 1.35 days 106.34 days
CPU time 35.97 minutes 1.97 days
Interaction Time 26.38 minutes 1.45 days

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