J Chem Inf Model - iBIOMES: managing and sharing biomolecular simulation data in a distributed environment.

Tópicos

{ data(1714) softwar(1251) tool(1186) }
{ implement(1333) system(1263) develop(1122) }
{ data(1737) use(1416) pattern(1282) }
{ model(2220) cell(1177) simul(1124) }
{ model(2656) set(1616) predict(1553) }
{ imag(1057) registr(996) error(939) }
{ structur(1116) can(940) graph(676) }
{ network(2748) neural(1063) input(814) }
{ howev(809) still(633) remain(590) }
{ system(1050) medic(1026) inform(1018) }
{ visual(1396) interact(850) tool(830) }
{ spatial(1525) area(1432) region(1030) }
{ model(3480) simul(1196) paramet(876) }
{ gene(2352) biolog(1181) express(1162) }
{ system(1976) rule(880) can(841) }
{ bind(1733) structur(1185) ligand(1036) }
{ sequenc(1873) structur(1644) protein(1328) }
{ concept(1167) ontolog(924) domain(897) }
{ method(1557) propos(1049) approach(1037) }
{ method(984) reconstruct(947) comput(926) }
{ search(2224) databas(1162) retriev(909) }
{ research(1085) discuss(1038) issu(1018) }
{ use(2086) technolog(871) perceiv(783) }
{ result(1111) use(1088) new(759) }
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{ method(1219) similar(1157) match(930) }
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{ imag(2675) segment(2577) method(1081) }
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{ take(945) account(800) differ(722) }
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{ framework(1458) process(801) describ(734) }
{ problem(2511) optim(1539) algorithm(950) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
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{ algorithm(1844) comput(1787) effici(935) }
{ extract(1171) text(1153) clinic(932) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ care(1570) inform(1187) nurs(1089) }
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{ risk(3053) factor(974) diseas(938) }
{ perform(999) metric(946) measur(919) }
{ import(1318) role(1303) understand(862) }
{ model(2341) predict(2261) use(1141) }
{ compound(1573) activ(1297) structur(1058) }
{ perform(1367) use(1326) method(1137) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ medic(1828) order(1363) alert(1069) }
{ signal(2180) analysi(812) frequenc(800) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ sampl(1606) size(1419) use(1276) }
{ data(3008) multipl(1320) sourc(1022) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ activ(1138) subject(705) human(624) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
{ can(981) present(881) function(850) }
{ analysi(2126) use(1163) compon(1037) }
{ health(1844) social(1437) communiti(874) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ drug(1928) target(777) effect(648) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ decis(3086) make(1611) patient(1517) }
{ process(1125) use(805) approach(778) }
{ activ(1452) weight(1219) physic(1104) }
{ method(1969) cluster(1462) data(1082) }
{ method(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

Biomolecular simulations, which were once batch queue or compute limited, have now become data analysis and management limited. In this paper we introduce a new management system for large biomolecular simulation and computational chemistry data sets. The system can be easily deployed on distributed servers to create a mini-grid at the researcher's site. The system not only offers a simple data deposition mechanism but also a way to register data into the system without moving the data from their original location. Any registered data set can be searched and downloaded using a set of defined metadata for molecular dynamics and quantum mechanics and visualized through a dynamic Web interface.

Resumo Limpo

biomolecular simul batch queue comput limit now becom data analysi manag limit paper introduc new manag system larg biomolecular simul comput chemistri data set system can easili deploy distribut server creat minigrid research site system offer simpl data deposit mechan also way regist data system without move data origin locat regist data set can search download use set defin metadata molecular dynam quantum mechan visual dynam web interfac

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