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Original articles in indexed journals - Computational Biophysics

Giorgino T, Buch I, De Fabritiis G. Visualizing the Induced Binding of SH2-Phosphopeptide. J Chem Theory Comput, 2012; 8  (4): 1171-1175 DOI: 10.1021/ct300003f.

2012

Book chapters - Computational Biophysics

Huang X, De Fabritiis G. Understanding Molecular Recognition by Kinetic Network Models Constructed from Molecular Dynamics Simulations. 2012

2012

Original articles in indexed journals - Computational Biophysics

Sadiq SK, Konnyu B, Muller V, Coveney PV. Reaction Kinetics of Catalyzed Competitive Heteropolymer Cleavage. Journal of Phisical Chemistry B, 2011; 115(37): 11017-11027. PMID: 21823648 . DOI: 10.1021/jp206321b.

2011

Original articles in indexed journals - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 - Integrative Biomedical Informatics - PharmacoInformatics - Computational Biophysics - 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



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