-
2
-
-
33745694513
-
-
Globus Toolkit Web site: http://www.globus.org/.
-
-
-
-
3
-
-
84947266391
-
-
University of Chicago
-
Commodity Grid Kits, University of Chicago, http://www.globus.org/ cog/.
-
Commodity Grid Kits
-
-
-
4
-
-
33745694512
-
-
Lightweight Middleware for Grid Computing (gLite) Web site: http:// cern.cn/glite/.
-
-
-
-
5
-
-
20744434567
-
The grid application toolkit: Toward generic and easy application programming interfaces for the grid
-
IEEE
-
Alien, G.; Davis, K.; Goodale, T.; Hutanu, A.; Kaiser, H.; Kielmann, T.; Merzky, A.; van Niewpoort, R.; Reinefeld, A.; Schintke, F.; Schütt, T.; Seidel, E.; Ullmer, B. The Grid Application Toolkit: Toward Generic and Easy Application Programming Interfaces for the Grid. In Proceedings of the IEEE; IEEE: 2005; Vol. 93, pp 534-550.
-
(2005)
Proceedings of the IEEE
, vol.93
, pp. 534-550
-
-
Alien, G.1
Davis, K.2
Goodale, T.3
Hutanu, A.4
Kaiser, H.5
Kielmann, T.6
Merzky, A.7
Van Niewpoort, R.8
Reinefeld, A.9
Schintke, F.10
Schütt, T.11
Seidel, E.12
Ullmer, B.13
-
6
-
-
0037232785
-
The virtual laboratory: A toolset to enable distributed molecular modelling for drug design on the world-wide grid
-
Buyya, R.; Branson, K.; Giddy, J.; Abramson, D. The Virtual Laboratory: a Toolset to Enable Distributed Molecular Modelling for Drug Design on the World-Wide Grid. Concurrency and Computation: Practice and Experience 2003, 15, 1-25.
-
(2003)
Concurrency and Computation: Practice and Experience
, vol.15
, pp. 1-25
-
-
Buyya, R.1
Branson, K.2
Giddy, J.3
Abramson, D.4
-
7
-
-
84960378385
-
Nimrod-G: An architecture for a resource management and scheduling system in a global computational grid
-
IEEE CS Press: U.S.A.
-
Buyya, R.; Abramson, D.; Giddy, J. Nimrod-G: an Architecture for a Resource Management and Scheduling System in a Global Computational Grid. In Proceedings of the HPC ASIA'2000, China; IEEE CS Press: U.S.A., 2000.
-
(2000)
Proceedings of the HPC ASIA'2000, China
-
-
Buyya, R.1
Abramson, D.2
Giddy, J.3
-
8
-
-
84986518987
-
Molecular docking using shape descriptors
-
Shoichet, B. K.; Bodian, D. L.; Kuntz, I. D. Molecular Docking Using Shape Descriptors. J. Comput. Chem. 1992, 13, 380-397.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 380-397
-
-
Shoichet, B.K.1
Bodian, D.L.2
Kuntz, I.D.3
-
9
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. General Atomic and Molecular Electronic Structure System. J. Comput. Chem. 1993, 14, 1347-1363.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
10
-
-
10444279332
-
Application of grid computing to parameter sweeps and optimizations in molecular modeling
-
Sudholt, W.; Baldridge, K. K.; Abramson, D.; Enticott, C.; Garic, S.; Kondric, C.; Nguyen, D. Application of Grid Computing to Parameter Sweeps and Optimizations in Molecular Modeling. Future Gen. Comput. Syst. 2005, 21, 27-35.
-
(2005)
Future Gen. Comput. Syst.
, vol.21
, pp. 27-35
-
-
Sudholt, W.1
Baldridge, K.K.2
Abramson, D.3
Enticott, C.4
Garic, S.5
Kondric, C.6
Nguyen, D.7
-
11
-
-
33745708629
-
-
Wide In Silico Docking On Malaria (WISDOM) Web site: http:// wisdom.eu-egee.fr/.
-
-
-
-
12
-
-
11644261806
-
Automated docking using a lamarckian genetic algorithm and empirical binding free energy function
-
Morris, G. M.; Goodsell, D. S.; Halliday, R. S.; Huey, R.; Hart, W. E.; Belew, R. K.; Olson, A. J. Automated Docking Using a Lamarckian Genetic Algorithm and Empirical Binding Free Energy Function. J. Comput. Chem. 1998, 19, 1639-1662.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
13
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey, M.; Kramer, B.; Lengauer, T.; Klebe, G. A Fast Flexible Docking Method using an Incremental Construction Algorithm. J. Mol. Biol. 1996, 261, 470-489.
-
(1996)
J. Mol. Biol.
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
14
-
-
33745694538
-
-
Enabling Grids for E-sciencE (EGEE) Web site: http:// public.eu-egee.org/.
-
-
-
-
15
-
-
33746634921
-
Design and implementation of intelligent scheduler for Gaussian portal on quantum chemistry grid
-
Sloot, P. M. A., Abramson, D., Bogdanov, A. V., Dongarra, J., Zomaya, A. Y., Gorbachev, Y. E., Eds.; Lecture Notes in Computer Science, Springer-Verlag: Berlin, Heidelberg
-
Nishikawa, T.; Nagashima, U.; Sekiguchi, S. Design and Implementation of Intelligent Scheduler for Gaussian Portal on Quantum Chemistry Grid. In International Conference on Computational Science - ICCS 2003; Sloot, P. M. A., Abramson, D., Bogdanov, A. V., Dongarra, J., Zomaya, A. Y., Gorbachev, Y. E., Eds.; Lecture Notes in Computer Science, Springer-Verlag: Berlin, Heidelberg, 2003; Vol. 2659, pp 244-253.
-
(2003)
International Conference on Computational Science - ICCS 2003
, vol.2659
, pp. 244-253
-
-
Nishikawa, T.1
Nagashima, U.2
Sekiguchi, S.3
-
16
-
-
0004133516
-
-
Gaussian, Inc.: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Wallingford, CT, 1998.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Kiene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, L.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
17
-
-
10444243463
-
Incorporation of middleware and grid technologies to enhance usability in computational chemistry applications
-
Greenberg, J. P.; Mock, S.; Bhatia, K.; Katz, M.; Bruno, G.; Sacerdoti, F.; Papadopoulos, P.; Baldridge, K. K. Incorporation of Middleware and Grid Technologies to Enhance Usability in Computational Chemistry Applications. Future Gen. Comput. Syst. 2005, 21, 3-10.
-
(2005)
Future Gen. Comput. Syst.
, vol.21
, pp. 3-10
-
-
Greenberg, J.P.1
Mock, S.2
Bhatia, K.3
Katz, M.4
Bruno, G.5
Sacerdoti, F.6
Papadopoulos, P.7
Baldridge, K.K.8
-
19
-
-
0029239775
-
QMView: A computational 3D visualization tool at the interface between molecules and mankind
-
Baldridge, K.; Greenberg, J. QMView: a Computational 3D Visualization Tool at the Interface between Molecules and Mankind. J. Mol. Graph. 1995, 13, 63-66.
-
(1995)
J. Mol. Graph.
, vol.13
, pp. 63-66
-
-
Baldridge, K.1
Greenberg, J.2
-
20
-
-
33745680331
-
-
ASKALON Programming Environment for Grid Computing Web site: http://http://dps.uibk.ac.at/projects/askalon/.
-
-
-
-
21
-
-
0003417617
-
-
Kaiheinz Schwanz, Technical University of Wien, Austria, ISBN 3-9501031-1-2
-
Blaha, P.; Schwarz, K.; Madsen, G. K. H.; Kvasnicka, D.; Luitz, J. WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Kaiheinz Schwanz, Technical University of Wien, Austria, ISBN 3-9501031-1-2, 2001 ; http://www.wien2k.al/.
-
(2001)
WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
-
-
Blaha, P.1
Schwarz, K.2
Madsen, G.K.H.3
Kvasnicka, D.4
Luitz, J.5
-
22
-
-
31444449557
-
Scheduling of scientific workflowe in the ASKALON grid environment
-
Wieczorek, M.; Prodan, R.; Fahringer, T. Scheduling of Scientific Workflowe in the ASKALON Grid Environment. ACM SIGMOD Rec. 2005, 34, 56-62.
-
(2005)
ACM SIGMOD Rec.
, vol.34
, pp. 56-62
-
-
Wieczorek, M.1
Prodan, R.2
Fahringer, T.3
-
23
-
-
10444244154
-
A collaborative informatics infrastructure for multi-scale science
-
IEEE Computer Society
-
Myers, J. D.; Allison, T. C.; Bittner, S.; Didier, B. T.; Frenklach, M.; Green, W. H.; Ho, Y.-L.; Hewson, J. C.; Koegler, W. S.; Lansing, C.; Leahy, D.; Lee, M.; McCoy, R.; Minkoff, M.; Nijsure, S.; von Laszewski, G.; Montoya, D.; Pancerella, C. M.; Pinzon, R.; Pitz, W.; Rahn, L. A.; Ruscic, B.; Schuchardt, K.; Stephan, E. G.; Wagner, A.; Windus, T. L.; Yang, C. L. A Collaborative Informatics Infrastructure for Multi-scale Science. In 2nd International Workshop on Challenges of Large Applications in Distributed Environments (CLADE 2004); IEEE Computer Society: 2004; pp 24-33.
-
(2004)
2nd International Workshop on Challenges of Large Applications in Distributed Environments (CLADE 2004)
, pp. 24-33
-
-
Myers, J.D.1
Allison, T.C.2
Bittner, S.3
Didier, B.T.4
Frenklach, M.5
Green, W.H.6
Ho, Y.-L.7
Hewson, J.C.8
Koegler, W.S.9
Lansing, C.10
Leahy, D.11
Lee, M.12
McCoy, R.13
Minkoff, M.14
Nijsure, S.15
Von Laszewski, G.16
Montoya, D.17
Pancerella, C.M.18
Pinzon, R.19
Pitz, W.20
Rahn, L.A.21
Ruscic, B.22
Schuchardt, K.23
Stephan, E.G.24
Wagner, A.25
Windus, T.L.26
Yang, C.L.27
more..
-
24
-
-
0003145379
-
BioCoRE: A collaboratory for structural biology
-
Bruzzone, A. G., Uchrmacher, A., Page, E. H., Eds.; Society for Computer Simulation: San Francisco, CA
-
Bhandarkar, M.; Budescu, G.; Humphrey, W. F.; Izaguirre, J. A.; Izrailev, S.; Kale, L. V.; Kosztin, D.; Molnar, F.; Phillips, J. C.; Schulten, K. BioCoRE: A Collaboratory for Structural Biology. In Proceedings of the SCS International Conference on Web-Based Modeling and Simulation; Bruzzone, A. G., Uchrmacher, A., Page, E. H., Eds.; Society for Computer Simulation: San Francisco, CA, 1999; pp 242-251.
-
(1999)
Proceedings of the SCS International Conference on Web-based Modeling and Simulation
, pp. 242-251
-
-
Bhandarkar, M.1
Budescu, G.2
Humphrey, W.F.3
Izaguirre, J.A.4
Izrailev, S.5
Kale, L.V.6
Kosztin, D.7
Molnar, F.8
Phillips, J.C.9
Schulten, K.10
-
25
-
-
0042415783
-
NAMD2: Greater scalability for parallel molecular dynamics
-
Kalé, L.; Skeel, R.; Bhandarkar, M.; Brunner, R.; Gursoy, A.; Krawetz, N.; Phillips, J.; Shinozaki, A.; Varadarajan, K.; Schulten, K. NAMD2: Greater Scalability for Parallel Molecular Dynamics. J. Comput. Phys. 1999, 757, 283-312.
-
(1999)
J. Comput. Phys.
, vol.757
, pp. 283-312
-
-
Kalé, L.1
Skeel, R.2
Bhandarkar, M.3
Brunner, R.4
Gursoy, A.5
Krawetz, N.6
Phillips, J.7
Shinozaki, A.8
Varadarajan, K.9
Schulten, K.10
-
26
-
-
0029878720
-
VMD: Visual molecular dynamics
-
Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics. J. Mol. Graph. 1996, 14, 33-38.
-
(1996)
J. Mol. Graph.
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
28
-
-
33745722759
-
-
United Devices Web site: http://www.ud.com/.
-
-
-
-
29
-
-
0036633496
-
Virtual screening using grid computing: The screensaver project
-
Richards, W. G. Virtual Screening Using Grid Computing: The Screensaver Project. Nature Rev. Drug Discovery 2002, 1, 551 -555.
-
(2002)
Nature Rev. Drug Discovery
, vol.1
, pp. 551-555
-
-
Richards, W.G.1
-
30
-
-
0037212102
-
LigandFit: A novel method for the shape-directed rapid docking of ligands to protein active sites
-
Venkatachalam, C. M.; Jiang, X.; Oldfield, T.; Waldman, M. LigandFit: a Novel Method for the Shape-directed Rapid Docking of Ligands to Protein Active Sites. J. Mol. Graphics Modell. 2003, 21, 289-307.
-
(2003)
J. Mol. Graphics Modell.
, vol.21
, pp. 289-307
-
-
Venkatachalam, C.M.1
Jiang, X.2
Oldfield, T.3
Waldman, M.4
-
31
-
-
2942620486
-
Combating bioterrorism with personal computers
-
Richards, W. G.; Grant, G. H.; Harrison, K. N. Combating Bioterrorism with Personal Computers. J. Mol. Graphics Modell. 2004, 22, 473-478.
-
(2004)
J. Mol. Graphics Modell.
, vol.22
, pp. 473-478
-
-
Richards, W.G.1
Grant, G.H.2
Harrison, K.N.3
-
32
-
-
33745722756
-
-
Entropia at http://www.entropia.com/.
-
-
-
-
33
-
-
4344641071
-
Entropia: Architecture and performance of an enterprise desktop grid system
-
Chien, A.; Calder, B.; Elbert, S.; Bhatia, K. Entropia: Architecture and Performance of an Enterprise Desktop Grid System. J. Parallel Distrib. Comput. 2003, 63, 597-610.
-
(2003)
J. Parallel Distrib. Comput.
, vol.63
, pp. 597-610
-
-
Chien, A.1
Calder, B.2
Elbert, S.3
Bhatia, K.4
-
34
-
-
33745680328
-
-
FightAIDS@Home Web site: http://fightaidsathome.scripps.edu/.
-
-
-
-
35
-
-
14244258507
-
Distributed computing in practice: The condor experience
-
Thain, D.; Tannenbaum, T.; Livny, M. Distributed Computing in Practice: the Condor Experience. Concurrency-Pract. Ex. 2005, 17, 323-356.
-
(2005)
Concurrency-pract. Ex.
, vol.17
, pp. 323-356
-
-
Thain, D.1
Tannenbaum, T.2
Livny, M.3
-
37
-
-
0025390935
-
MOPAC: A semiempirical molecular orbital program
-
Stewart, J. J. P. MOPAC: a Semiempirical Molecular Orbital Program. J. Comput.-Aided Mol. Des. 1990, 4, 1-45.
-
(1990)
J. Comput.-aided Mol. Des.
, vol.4
, pp. 1-45
-
-
Stewart, J.J.P.1
-
38
-
-
33745680329
-
-
UNICORE Web site: http://unicore.sourceforge.net/.
-
-
-
-
39
-
-
0036331612
-
The UNICORE grid infrastructure
-
Romberg, M. The UNICORE Grid Infrastructure. Scientific Programming 2002, 10, 149-157.
-
(2002)
Scientific Programming
, vol.10
, pp. 149-157
-
-
Romberg, M.1
-
40
-
-
0000323669
-
Ab initio molecular dynamics: Theory and implementation
-
NIC Series: John von Neumann Institute for Computing, Jülich
-
Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Theory and Implementation. In Modern Methods and Algorithms of Quantum Chemistry; NIC Series: John von Neumann Institute for Computing, Jülich, 2000; Vol. 3, pp 329-477.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 329-477
-
-
Marx, D.1
Hutter, J.2
-
42
-
-
1642378333
-
EUROGRID: European computational grid testbed
-
Lesyng, B.; Bala, P.; Erwin, D. EUROGRID: European Computational Grid Testbed. J. Parallel Distrib. Comput. 2003, 63, 590-596.
-
(2003)
J. Parallel Distrib. Comput.
, vol.63
, pp. 590-596
-
-
Lesyng, B.1
Bala, P.2
Erwin, D.3
-
43
-
-
4344586585
-
BioGRID - Uniform platform for biomolecular applications
-
Monien, B., Feldman, R., Eds.; Lecture Notes in Computer Science, Springer-Verlag: London, U.K.
-
Pytlinski, J.; Skorwider, L.; Bala, P.; Nazaruk, M.; Wawruch, K. BioGRID - Uniform Platform for Biomolecular Applications. In Euro-Par '02: Proceedings of the 8th International Euro-Par Conference on Parallel Processing; Monien, B., Feldman, R., Eds.; Lecture Notes in Computer Science, Springer-Verlag: London, U.K., 2002; Vol. 2400, pp 881-884.
-
(2002)
Euro-Par '02: Proceedings of the 8th International Euro-Par Conference on Parallel Processing
, vol.2400
, pp. 881-884
-
-
Pytlinski, J.1
Skorwider, L.2
Bala, P.3
Nazaruk, M.4
Wawruch, K.5
-
44
-
-
0033954256
-
The protein data bank
-
Berman, H. M.; Westbrook, J. D.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The Protein Data Bank. Nucleic Acids Res. 2000, 28, 235-242.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.D.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
45
-
-
0030010970
-
Entrez: Molecular biology database and retrieval system
-
Schuler, G. D.; Epstein, J.; Ohkawa, H.; Kans, J. A. Entrez: Molecular Biology Database and Retrieval System. Methods Enzymol. 1996, 266, 141-161.
-
(1996)
Methods Enzymol.
, vol.266
, pp. 141-161
-
-
Schuler, G.D.1
Epstein, J.2
Ohkawa, H.3
Kans, J.A.4
-
46
-
-
33745722754
-
-
OpenMolGRID Web site: http://www.openmolgrid.org/.
-
-
-
-
47
-
-
84880408473
-
-
XML Specification: http://www.w3.org/TR/2004/REC-xmll 1-20040204/.
-
XML Specification
-
-
-
48
-
-
0000554921
-
Chemical markup language and XML. 1. Basic principles
-
Murray-Rust, P.; Rzepa, H. S. Chemical Markup Language and XML. 1. Basic principles. J. Chem. Inf. Comput. Sci. 1999, 39, 928-942.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 928-942
-
-
Murray-Rust, P.1
Rzepa, H.S.2
-
49
-
-
24944515517
-
OpenMolGRID: Using automated workflows in GRID computing environment
-
Sloot, P. M. A., Hoekstra, A. G., Priol, T., Reinefeld, A., Bubak, M., Eds.; Lecture Notes in Computer Science, Springer: Germany
-
Sild, S.; Maran, U.; Romberg, M.; Schuller, B.; Benfenati, E. OpenMolGRID: Using Automated Workflows in GRID Computing Environment. In Advances in Grid Computing -EGC 2005, European Grid Conference; Sloot, P. M. A., Hoekstra, A. G., Priol, T., Reinefeld, A., Bubak, M., Eds.; Lecture Notes in Computer Science, Springer: Germany, 2005; Vol. 3470, pp 464-473.
-
(2005)
Advances in Grid Computing -EGC 2005, European Grid Conference
, vol.3470
, pp. 464-473
-
-
Sild, S.1
Maran, U.2
Romberg, M.3
Schuller, B.4
Benfenati, E.5
-
50
-
-
24944444438
-
Application driven grid developments in the OpenMolGRID project
-
Sloot, P. M. A., Hoekstra, A. G., Priol, T., Reinefeld, A., Bubak, M., Eds.; Lecture Notes in Computer Science, Springer: Germany
-
Schuller, B.; Romberg, M.; Kirtchakova, L. Application Driven Grid Developments in the OpenMolGRID Project. In Advances in Grid Computing - EGC 2005, European Grid Conference; Sloot, P. M. A., Hoekstra, A. G., Priol, T., Reinefeld, A., Bubak, M., Eds.; Lecture Notes in Computer Science, Springer: Germany, 2005; Vol. 3470, pp 23-29.
-
(2005)
Advances in Grid Computing - EGC 2005, European Grid Conference
, vol.3470
, pp. 23-29
-
-
Schuller, B.1
Romberg, M.2
Kirtchakova, L.3
-
52
-
-
7444259710
-
Grid-enabled data warehousing for molecular engineering
-
Dubitzky, W.; McCourt, D.; Galushka, M.; Romberg, M.; Schuller, B. Grid-enabled Data Warehousing for Molecular Engineering. Paral-lel Comput. 2004, 30, 1019-1035.
-
(2004)
Paral-lel Comput.
, vol.30
, pp. 1019-1035
-
-
Dubitzky, W.1
McCourt, D.2
Galushka, M.3
Romberg, M.4
Schuller, B.5
-
54
-
-
33751386379
-
Rapid conversion of molecular graphs to three-dimensional Rep-resentation using the MOLGEO program
-
Gordeeva, E.; Katritzky, A. R.; Shcherbukhin, V. V.; Zefirov, N. S. Rapid Conversion of Molecular Graphs to Three-dimensional Rep-resentation Using the MOLGEO Program. J. Chem. Inf. Comput. Sci. 1993, 33, 102-111.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 102-111
-
-
Gordeeva, E.1
Katritzky, A.R.2
Shcherbukhin, V.V.3
Zefirov, N.S.4
-
55
-
-
0001728908
-
Quantum-chemical descriptors in QSAR/QSPR studies
-
Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Quantum-Chemical Descriptors in QSAR/QSPR Studies. Chem. Rev. 1996, 96, 1027-1043.
-
(1996)
Chem. Rev.
, vol.96
, pp. 1027-1043
-
-
Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
-
56
-
-
0842341771
-
Development and use of quantum mechanical molecular models. 76. AMI: A new general purpose quantum mechanical molecular model
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Development and Use of Quantum Mechanical Molecular Models. 76. AMI: A New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
57
-
-
84988129057
-
Optimization of parameters for semiempirical methods. 1. Method
-
Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods. 1. Method. J. Comput. Chem. 1989, 10, 209-220.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
58
-
-
33745694528
-
-
CODESSA PRO Web site: http://www.codessa-pro.com/.
-
-
-
|