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

Cumulative Simulation Users

229

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 98 100 134 138 144 149 154 158 161 162 162 162 164 167 169 171 172 175 177 178 178 179 179 182 185 185 189 192 193 195 196 198 202 207 208 208 210 214 215 217 219 221 224 224 225 228 229

Users By Organization Type
Type Users
Unidentified 160 (69.57%)
Educational - University 64 (27.83%)
National Lab 2 (0.87%)
Government Agency 1 (0.43%)
Educational - Unspec. Level 1 (0.43%)
Educational - Pre-College 1 (0.43%)
Industry 1 (0.43%)
Users by Country of Residence
Country Users
us UNITED STATES 33 (55%)
in INDIA 14 (23.33%)
es SPAIN 3 (5%)
au AUSTRALIA 2 (3.33%)
ir IRAN, ISLAMIC REPUBLIC OF 2 (3.33%)
dz ALGERIA 2 (3.33%)
sa SAUDI ARABIA 1 (1.67%)
ca CANADA 1 (1.67%)
mx MEXICO 1 (1.67%)
dk DENMARK 1 (1.67%)

Simulation Runs

1,492

40 63 83 121 134 134 141 153 158 159 162 165 169 171 172 185 185 186 189 192 194 199 223 233 287 327 429 576 639 697 745 777 837 883 1150 1158 1175 1191 1208 1220 1230 1232 1234 1236 1240 1246 1263 1277 1281 1292 1296 1299 1301 1303 1305 1313 1321 1323 1335 1343 1345 1349 1362 1372 1380 1390 1396 1396 1408 1422 1428 1434 1454 1465 1475 1475 1484 1490 1492
Overview
Average Total
Wall Clock Time 5.88 hours 173.41 days
CPU time 8.44 minutes 4.15 days
Interaction Time 1.1 hours 32.33 days