-
1
-
-
38949123200
-
Grid-enabled virtual Screening against malaria
-
Springer Netherlands, 2007. doi: 10. 1007/s10723-007-9085-5
-
Jacq, N. et al.: Grid-enabled virtual Screening against malaria. Journal of Grid Computing 6(1), 29-43 (2008). Springer Netherlands, 2007. doi: 10. 1007/s10723-007-9085-5.
-
(2008)
Journal of Grid Computing
, vol.6
, Issue.1
, pp. 29-43
-
-
Jacq, N.1
-
2
-
-
34548087632
-
MyExperiment: social networking for workflow-using e-scientists
-
In: Proceedings of the 2nd, Monterey, California, USA (2007), ISBN: 978-1-59593-715-5
-
Goble, C. A., De Roure, D. C.: myExperiment: social networking for workflow-using e-scientists. In: Proceedings of the 2nd Workshop on Workflows in Support of Large-Scale Science, Monterey, California, USA (2007), ISBN: 978-1-59593-715-5.
-
(2007)
Workshop on Workflows in Support of Large-Scale Science
-
-
Goble, C.A.1
De Roure, D.C.2
-
3
-
-
33244457031
-
Multi-Grid, multi-user workflows in the P-GRADE Grid Portal
-
Springer, 1570-7873; 221-238. doi: 10. 1007/s10723-005-9012-6
-
Kacsuk, P., Sipos, G.: Multi-Grid, multi-user workflows in the P-GRADE Grid Portal. Journal of Grid Computing 3(3-4), (2005). Springer, 1570-7873; 221-238. doi: 10. 1007/s10723-005-9012-6.
-
(2005)
Journal of Grid Computing
, vol.3
, pp. 3-4
-
-
Kacsuk, P.1
Sipos, G.2
-
4
-
-
34248358986
-
Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions
-
Ruvinsky, A. M.: Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions. J. Comput. Chem. 28(8), 1364-1372 (2007).
-
(2007)
J. Comput. Chem.
, vol.28
, Issue.8
, pp. 1364-1372
-
-
Ruvinsky, A.M.1
-
5
-
-
40949143590
-
Molecular modeling studies of N-substituted pyrrole derivatives-Potential HIV-1 gp41 inhibitors
-
Teixeira, C., Barbault, F., et al.: Molecular modeling studies of N-substituted pyrrole derivatives-Potential HIV-1 gp41 inhibitors. Bioorg. Med. Chem. 16(6), 3039-3048 (2008).
-
(2008)
Bioorg. Med. Chem.
, vol.16
, Issue.6
, pp. 3039-3048
-
-
Teixeira, C.1
Barbault, F.2
-
6
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
-
Morris, G. M., et al.: Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J. Comput. Chem. 19(14), 1639-1662.
-
J. Comput. Chem
, vol.19
, Issue.14
, pp. 1639-1662
-
-
Morris, G.M.1
-
7
-
-
23444454552
-
The Amber bio-molecular simulation programs
-
Case, D. A. et al.: The Amber bio-molecular simulation programs. J. Comput. Chem. 26, 1668-1688 (2005).
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1668-1688
-
-
Case, D.A.1
-
8
-
-
0000224283
-
CHARMM: the energy function and its parameterization with an overview of the program
-
in P. v. R. Schleyer et al., editors. John Wiley & Sons, Chichester
-
MacKerell, A. D. et al.: CHARMM: the energy function and its parameterization with an overview of the program, in The Encyclopedia of Computational Chemistry. 1, 271-277, P. v. R. Schleyer et al., editors. John Wiley & Sons, Chichester (1998).
-
(1998)
The Encyclopedia of Computational Chemistry
, vol.1
, pp. 271-277
-
-
MacKerell, A.D.1
-
9
-
-
0035789518
-
GROMACS 3.0: a package for molecular simulation and trajectory analysis
-
Lindahl, E., et al.: GROMACS 3. 0: a package for molecular simulation and trajectory analysis. Journal of Molecular Modeling 7, 306-317 (2001).
-
(2001)
Journal of Molecular Modeling
, vol.7
, pp. 306-317
-
-
Lindahl, E.1
-
10
-
-
0017411710
-
The protein data bank: a computer-based archival file for macromolecular structures
-
Bernstein, F., et al.: The protein data bank: a computer-based archival file for macromolecular structures. J. Mol. Biol. 112, 535-542 (1977).
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535-542
-
-
Bernstein, F.1
-
11
-
-
0033954256
-
The protein data bank
-
Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., Bourne, P. E.: The protein data bank. Nucleic Acids Res. 28, 235-242 (2000). http://www. rcsb. org/pdb/home/home. do.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
12
-
-
0026655361
-
Stereochemical quality of protein structure coordinates
-
Morris, A. L., MacArthur, M. W. et al.: Stereochemical quality of protein structure coordinates. Proteins 12(4), 345-364 (1992).
-
(1992)
Proteins
, vol.12
, Issue.4
, pp. 345-364
-
-
Morris, A.L.1
Macarthur, M.W.2
-
13
-
-
0037441653
-
Structure validation by Calpha geometry: phipsi and Cbeta deviation
-
Lovell, S. C., Davis, I. W. et al.: Structure validation by Calpha geometry: phipsi and Cbeta deviation. Proteins 50(3), 437-450 (2003).
-
(2003)
Proteins
, vol.50
, Issue.3
, pp. 437-450
-
-
Lovell, S.C.1
Davis, I.W.2
-
14
-
-
73649194755
-
Stereochemistry of polypeptide chain configurations
-
Ramachandran, G. N. et al.: Stereochemistry of polypeptide chain configurations. J. Mol. Biol. 7, 95-99 (1963).
-
(1963)
J. Mol. Biol.
, vol.7
, pp. 95-99
-
-
Ramachandran, G.N.1
-
15
-
-
61549102753
-
WS-PGRADE: supporting parameter sweep applications in workflows
-
3rd, In conjunction with SC 2008. IEEE, Austin, TX, USA (2008). doi: 10. 1109/WORKS 4723955
-
Kacsuk, P. et al.: WS-PGRADE: supporting parameter sweep applications in workflows, 3rd Workshop on Workflows in Support of Large-Scale Science, In conjunction with SC 2008, pp. 1-10. IEEE, Austin, TX, USA (2008). doi: 10. 1109/WORKS. 2008. 4723955.
-
(2008)
Workshop on Workflows in Support of Large-Scale Science
, pp. 1-10
-
-
Kacsuk, P.1
-
16
-
-
11844298380
-
GridSphere: an advanced portal framework, Euromicro Conference
-
In: 31 Aug.-3 Sept
-
Novotny, J., et al.: GridSphere: an advanced portal framework, Euromicro Conference, 2004. In: Proceedings. 30th Volume, Issue, pp. 412-419, 31 Aug.-3 Sept. 2004.
-
(2004)
Proceedings
, vol.30
, pp. 412-419
-
-
Novotny, J.1
-
18
-
-
33645986160
-
Roles of glycans and glycopeptides in immune system and immune-related diseases
-
Zhang, X. L.: Roles of glycans and glycopeptides in immune system and immune-related diseases. Curr. Med. Chem. 13(10), 1141-1147 (2006).
-
(2006)
Curr. Med. Chem.
, vol.13
, Issue.10
, pp. 1141-1147
-
-
Zhang, X.L.1
-
19
-
-
33947602811
-
Siglecs and their roles in the immune system
-
Crocker, P. R., Paulson, J. C., Varki, A.: Siglecs and their roles in the immune system. Nat Rev Immunol. 7(4), 255-266 (2007).
-
(2007)
Nat Rev Immunol.
, vol.7
, Issue.4
, pp. 255-266
-
-
Crocker, P.R.1
Paulson, J.C.2
Varki, A.3
-
20
-
-
65049084767
-
Dendritic cells: functional aspects of glycosylation and lectins
-
Erbacher, A., Gieseke, F., Handgretinger, R., Müller, I.: Dendritic cells: functional aspects of glycosylation and lectins. Hum. Immunol. 70(5), 308-312 (2009).
-
(2009)
Hum. Immunol.
, vol.70
, Issue.5
, pp. 308-312
-
-
Erbacher, A.1
Gieseke, F.2
Handgretinger, R.3
Müller, I.4
-
21
-
-
84934437867
-
Glycosylation as a target for recognition of influenza viruses by the innate immune system
-
Reading, P. C., Tate, M. D., Pickett, D. L., Brooks, A. G.: Glycosylation as a target for recognition of influenza viruses by the innate immune system. Adv. Exp. Med. Biol. 598, 279 (2007).
-
(2007)
Adv. Exp. Med. Biol.
, vol.598
, pp. 279
-
-
Reading, P.C.1
Tate, M.D.2
Pickett, D.L.3
Brooks, A.G.4
-
22
-
-
4544247327
-
Structural aspects of carbohydrates and the relation with their biological properties
-
Hricovíni, M.: Structural aspects of carbohydrates and the relation with their biological properties. Curr. Med. Chem. 11(19), 2565-2583 (2004).
-
(2004)
Curr. Med. Chem.
, vol.11
, Issue.19
, pp. 2565-2583
-
-
Hricovíni, M.1
-
24
-
-
28844436376
-
GEMLCA: running legacy code applications as Grid services
-
Springer, 1570-7873
-
Delaittre, T. et al.: GEMLCA: running legacy code applications as Grid services. Journal of Grid Computing 3, 1-2 (2005). Springer, 1570-7873, pp. 75-90.
-
(2005)
Journal of Grid Computing
, vol.3
, Issue.1-2
, pp. 75-90
-
-
Delaittre, T.1
-
25
-
-
58149193233
-
The SWISS-MODEL repository and associated resources
-
Kiefer, F., Arnold, K., Künzli, M., Bordoli, L., Schwede, T.: The SWISS-MODEL repository and associated resources. Nucleic Acids Res. 37, D387-D392 (2009). http://swissmodel. expasy. org/.
-
(2009)
Nucleic Acids Res.
, vol.37
, pp. 387-392
-
-
Kiefer, F.1
Arnold, K.2
Künzli, M.3
Bordoli, L.4
Schwede, T.5
-
26
-
-
85016377807
-
Structure modification in chemical databases
-
In: Oprea,T.I.(ed.) Wiley
-
Kenny, P. W., Sadowski, J.: Structure modification in chemical databases. In: Oprea, T. I. (ed.) Chemoinformatics in Drug Discovery, pp. 271-285. Wiley (2005).
-
(2005)
Chemoinformatics in Drug Discovery
, pp. 271-285
-
-
Kenny, P.W.1
Sadowski, J.2
-
27
-
-
0023965741
-
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
-
Weininger, D.: SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 28, 31-36 (1988).
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
28
-
-
1642337029
-
Molecular Docking, an example of Grid enabled applications
-
Page numbers
-
Tantoso, E. et al.: Molecular Docking, an example of Grid enabled applications. New Gener. Comput. 22(2) (2004). Page numbers.
-
(2004)
New Gener. Comput
, vol.22
, Issue.2
-
-
Tantoso, E.1
-
29
-
-
49149109393
-
A Grid-based genetic algorithm combined with an adaptive simulated annealing for protein structure prediction
-
Springer Verlag, Special issue on Distributed Bioinspired Algorithms
-
Tantar, A.-A., et al.: A Grid-based genetic algorithm combined with an adaptive simulated annealing for protein structure prediction. Soft Computing Journal, Springer Verlag, Special issue on Distributed Bioinspired Algorithms (2008).
-
(2008)
Soft Computing Journal
-
-
Tantar, A.-A.1
-
30
-
-
77954708524
-
A molecular docking system using CUDA
-
Daejeon, Korea
-
Roh, Y. et al.: A molecular docking system using CUDA, ACM International Conference Proceeding Series; In: Proceedings of the 2009 International Conference on Hybrid Information Technology, vol. 321, pp. 28-33, Daejeon, Korea (2009).
-
(2009)
ACM International Conference Proceeding Series; In: Proceedings of the 2009 International Conference on Hybrid Information Technology, vol. 321, pp
, pp. 28-33
-
-
Roh, Y.1
-
32
-
-
78049338170
-
Enabling Grids for e-Science: The EGEE Project, Grid Computing: Infrastructure, Service, and Application
-
Laure, E., Jones, B.: Enabling Grids for e-Science: The EGEE Project, Grid Computing: Infrastructure, Service, and Application. CRC Press (2008). http://www. eu-egee. org/.
-
(2008)
CRC Press
-
-
Laure, E.1
Jones, B.2
-
33
-
-
78049352149
-
The Australian BioGrid Portal: empowering the molecular docking research community
-
In: Gold Coast, Australia,Sept
-
Gibbins, H. et al.: The Australian BioGrid Portal: empowering the molecular docking research community. In: Proceedings of the 3rd APAC Conference and Exhibition on Advanced Computing, Grid Applications and eResearch (APAC 2005), Gold Coast, Australia, 26-30 Sept. 2005.
-
(2005)
Proceedings of the 3rd APAC Conference and Exhibition on Advanced Computing, Grid Applications and eResearch
, pp. 26-30
-
-
Gibbins, H.1
-
34
-
-
78049349558
-
-
Ewing, A. (ed.): DOCK Version 4. 0 Reference Manual. U. S. A
-
Ewing, A. (ed.): DOCK Version 4. 0 Reference Manual. University of California at San Francisco (UCSF), U. S. A. (1998). http://www. cmpharm. ucsf. edu/kuntz/dock. html.
-
(1998)
University of California at San Francisco (UCSF)
-
-
-
35
-
-
33744935671
-
Globus toolkit version 4: software for service-oriented systems
-
Springer-Verlag
-
Foster, I.: Globus toolkit version 4: software for service-oriented systems. IFIP International Conference on Network and Parallel Computing. LNCS, vol. 3779, pp. 2-13. Springer-Verlag (2006). http://www. globus. org/.
-
(2006)
IFIP International Conference on Network and Parallel Computing. LNCS
, vol.3779
, pp. 2-13
-
-
Foster, I.1
-
36
-
-
67650659788
-
GPU acceleration of a production molecular docking code
-
In
-
Sukhwani, B., Herbordt, M.: GPU acceleration of a production molecular docking code. In: Proceedings of 2nd Workshop on General Purpose Processing on Graphics Processing Units, ACM International Conference Proceeding Series, vol. 383, pp. 19-27 (2009).
-
(2009)
Proceedings of 2nd Workshop on General Purpose Processing on Graphics Processing Units, ACM International Conference Proceeding Series
, vol.383
, pp. 19-27
-
-
Sukhwani, B.1
Herbordt, M.2
-
37
-
-
64649105762
-
Accelerating molecular dynamic simulation on graphics processing units
-
Friedrichs, M. S. et al.: Accelerating molecular dynamic simulation on graphics processing units. J. Comp. Chem. 30(6), 864-872 (2009).
-
(2009)
J. Comp. Chem.
, vol.30
, Issue.6
, pp. 864-872
-
-
Friedrichs, M.S.1
-
38
-
-
0037232785
-
The virtual laboratory: enabling molecular modelling for drug design on the world wide Grid
-
Wiley Press, USA
-
Buyya, R., et al.: The virtual laboratory: enabling molecular modelling for drug design on the world wide Grid, Concurrency and Computation: Practice and Experience (CCPE) Journal, vol. 15, Issue 1, pp. 1-25. Wiley Press, USA (2003).
-
(2003)
Concurrency and Computation: Practice and Experience (CCPE) Journal, vol. 15, Issue 1, pp
, pp. 1-25
-
-
Buyya, R.1
-
39
-
-
54749142881
-
Docking and biomolecular simulations on computer Grids: status and trends
-
Bentham Science Publishers
-
Tantar, A.-A., et al.: Docking and biomolecular simulations on computer Grids: status and trends, Current Computer-Aided Drug Design, vol. 4, No 3, pp. 235-249, Bentham Science Publishers (2008).
-
(2008)
Current Computer-Aided Drug Design
, vol.4
, Issue.3
, pp. 235-249
-
-
Tantar, A.-A.1
-
40
-
-
49149109393
-
A grid-based genetic algorithm combined with an adaptive simulated annealing for protein structure prediction
-
doi: 10. 1007/s00500-008-0298-8
-
Tantar, A.-A., Melab, N., Talbi, E.-G.: A grid-based genetic algorithm combined with an adaptive simulated annealing for protein structure prediction. Soft Computing Journal, Springer Verlag, Special issue on Distributed Bioinspired Algorithms (2008). doi: 10. 1007/s00500-008-0298-8.
-
(2008)
Soft Computing Journal, Springer Verlag, Special issue on Distributed Bioinspired Algorithms
-
-
Tantar, A.-A.1
Melab, N.2
Talbi, E.-G.3
-
42
-
-
41549122347
-
Chemomentum-UNICORE 6 based infrastructure for complex applications in science and technology, Euro-Par 2007 Workshops: Parallel Processing
-
Springer
-
Schuller, B., et al.: Chemomentum-UNICORE 6 based infrastructure for complex applications in science and technology, Euro-Par 2007 Workshops: Parallel Processing, Lecture Notes in Computer Science, vol. 4854/2008, pp. 82-93, Springer (2008).
-
(2008)
Lecture Notes in Computer Science
, vol.4854
, pp. 82-93
-
-
Schuller, B.1
-
43
-
-
45449102270
-
Supporting NAMD application on the Grid using GPE
-
Springer
-
Kluszczyński, R., Bała, P.: Supporting NAMD application on the Grid using GPE, In: Parallel Processing and Applied Mathematics, Lecture Notes in Computer Science, vol. 4967, pp. 762-769, Springer (2008).
-
(2008)
Parallel Processing and Applied Mathematics, Lecture Notes in Computer Science
, vol.4967
, pp. 762-769
-
-
Kluszczyński, R.1
Bała, P.2
-
44
-
-
78649849572
-
Derived data storage and exchange workflow for large-scale neuroimaging analyses on the BIRN grid
-
Keator, D. B., Wei, D., Gadde, S., Bockholt, J., Grethe, J. S., Marcus, D., Aucoin, N., Ozyurt, I. B.: Derived data storage and exchange workflow for large-scale neuroimaging analyses on the BIRN grid. Frontiers in Neuroscience (2009, in press). http://www. birncommunity. org/.
-
(2009)
Frontiers in Neuroscience
-
-
Keator, D.B.1
Wei, D.2
Gadde, S.3
Bockholt, J.4
Grethe, J.S.5
Marcus, D.6
Aucoin, N.7
Ozyurt, I.B.8
|