Original articles in indexed journals - Computational Science

Harvey MJ, De Fabritiis G. A Survey of Computational Molecular Science using Graphics Processing Units. WIREs Comput Mol Sci, 2012; 2: 734-742 DOI: 10.1002/wcms.1101.

2012

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

Bruno A, Costantino G, de Fabritiis G, Pastor M, Selent J. Membrane-Sensitive Conformational States of Helix 8 in the Metabotropic Glu2 Receptor, a Class C GPCR. PLoS One. 2012;7(8):e42023 . PMID: 22870276 . DOI: 10.1371/journal.pone.0042023.

2012

Original articles in indexed journals - Computational Science

Wright DW, Sadiq SK, De Fabritiis G, Coveney PV. Thumbs down for HIV: Domain level rearrangements do occur in the NNRTI bound HIV-1 Reverse Transcriptase. J Am Chem Soc, 2012; 134; 31: 12885-12888 . PMID: 22827470 . DOI: 10.1021/ja301565k.

2012

Original articles in indexed journals - Computational Science

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

Original articles in indexed journals - Computational Science

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 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