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

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Usage

World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Cumulative Simulation Users

297

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 98 100 134 138 144 149 154 158 161 162 162 162 164 167 169 171 172 175 177 178 178 179 179 182 185 185 189 192 193 195 196 198 202 207 208 208 210 214 215 217 219 221 224 224 225 228 230 234 237 240 244 247 249 250 253 253 254 254 254 257 258 259 261 265 267 267 268 268 268 271 272 272 273 274 278 280 282 285 288 291 292 293 293 293 294 296 296 296 297 297 297

Simulation Runs

1,712

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 1496 1504 1513 1523 1533 1540 1544 1546 1561 1561 1563 1563 1563 1571 1573 1581 1597 1607 1611 1613 1615 1617 1617 1625 1627 1627 1629 1639 1647 1655 1662 1668 1678 1684 1690 1692 1692 1692 1698 1702 1702 1702 1712 1712 1712
Overview
Average Total
Wall Clock Time 5.43 hours 185.31 days
CPU time 7.39 minutes 4.2 days
Interaction Time 1.06 hours 36.3 days