Tools




Publications

Results 51 - 60 of about 85

Original articles in indexed journals - Computational Science

Buch I, Giorgino T, De Fabritiis G. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations. PNAS, 2011. 108 (25): 10184-9. PMID: 21646537 . DOI: 10.1073/pnas.1103547108.

2011

Original articles in indexed journals - Computational Science

Buch I, Sadiq K, De Fabritiis G. Optimized potential of mean force calculations of standard binding free energy. J Chem Theory Comput, 2011; 7;6:1765–1772 DOI: 10.1021/ct2000638.

2011

Original articles in indexed journals - Computational Science

Giorgino T, De Fabritiis G. A high-throughput steered molecular dynamics study on the free energy profile of ion permeation through gramicidin A. J Chem Theory Comput, 2011; 7;6: 1943–1950 DOI: 10.1021/ct100707s.

2011

Original articles in indexed journals - Computational Science

Harvey MJ, De Fabritiis G. Swan: A tool for porting CUDA programs to OpenCL. Comp Phys Commun, 2011. 182: 1093 DOI: 10.1016/j.cpc.2010.12.052.

2011

Original articles in indexed journals - Computational Science

Sadiq SK, de Fabritiis G. Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing. Proteins 2010; 78(14): 2873-2885. PMID: 20715057 . DOI: 10.1002/prot.22806.

2010

Original articles in indexed journals - Computational Biochemistry - Computational Science

Cooper J, Cervenansky F, de Fabritiis G, Fenner J, Friboulet D, Giorgino T, Manos S, Martelli Y, Villa-Freixa J, Zasada S, Lloyd S, McCormack K, Coveney PV. The Virtual Physiological Human TOOLKIT. Philos T Roy Soc A, 2010; 368(1925): 3925-3936. PMID: 20643685 . DOI: 10.1098/rsta.2010.0144.

2010

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics - Computational Science - GPCR Drug Discovery

Selent J, Sanz F, Pastor M, de Fabritiis G. Induced effects of sodium ions on dopaminergic G-protein coupled receptors. PLoS Comput Biol 2010; 6(8): e1000884. . PMID: 20711351 . DOI: 10.1371/journal.pcbi.1000884.

2010

Original articles in indexed journals - Computational Science

Giorgino T, Harvey M, de Fabritiis G. Distributed computing as a virtual supercomputer: tools to run and manage large-scale BOINC simulations. Comput Phys Commun, 2010; 181 (8): 1402-1409 DOI: 10.1016/j.cpc.2010.04.007.

2010

Original articles in indexed journals - Computational Biochemistry - Computational Science

De Lomana ALG, Beg QK, De Fabritiis G, Villa-Freixa J. Statistical Analysis of Global Connectivity and Activity Distributions in Cellular Networks. Journal of Computational Biology. 2010 Jul;17(7):869-78. PMID: 20632868 . DOI: 10.1089/cmb.2008.0240.

2010

Original articles in indexed journals - Computational Science

Buch I, Harvey MJ, Giorgino T, Anderson DP, De Fabritiis G. High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing. J Chem Inf Model, 2010; 50(3); 397-403. PMID: 20199097 . DOI: 10.1021/ci900455r.

2010



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