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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

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Usage

World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Simulation Users

27

12 17 19 24 27 27 27

Users By Organization Type
Type Users
Educational - University 18 (66.67%)
Unidentified 8 (29.63%)
Educational - Pre-College 1 (3.7%)
Users by Country of Residence
Country Users
us UNITED STATES 15 (78.95%)
in INDIA 2 (10.53%)
es SPAIN 1 (5.26%)
dz ALGERIA 1 (5.26%)

Simulation Runs

248

146 169 189 233 246 246 248
Overview
Average Total
Wall Clock Time 21.47 hours 107.36 days
CPU time 21.06 minutes 1.76 days
Interaction Time 19.6 minutes 1.63 days

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