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Original articles in indexed journals - Computational Biophysics

Venken T, Voet A, De Maeyer M, De Fabritiis G, Sadiq SK. Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution. J Chem Theory Comput, 2013; 9; 7: 2870-2874. PMID: . DOI: 10.1021/ct300856r.

2013

Original articles in indexed journals - Computational Biophysics

Perez-Hernandez G, Paul F, Giorgino T, De Fabritiis G, Noé F. Identification of slow molecular order parameters for Markov model construction. J Chem Phys, 2013; 139(1):015102. PMID: 23822324 . DOI: 10.1063/1.4811489.

2013

Other - Computational Biophysics

De Fabritiis, G. Binding assays by computer simulations: Capabilities, accuracy, and precision. Abstracts of papers of the American Chemical Society, 2013; 245

2013

Reviews in indexed journals - PharmacoInformatics - Computational Biophysics - GPCR Drug Discovery

Sadiq SK, Guixà-González R, Dainese E, Pastor M, De Fabritiis G, Selent J. Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs. Curr Med Chem, 2013. 20(1):22-38. . PMID: 23151000 .

2013

Original articles in indexed journals - Computational Biophysics

Sadiq SK, Noé F, De Fabritiis G. Kinetic characterization of the critical step in HIV-1 protease maturation. Proc Natl Acad Sci U S A, 2012; 109; 50: 20449-20454. PMID: 23184967 . DOI: 10.1073/pnas.1210983109.

2012

Original articles in indexed journals - Computational Biophysics

Harvey MJ, De Fabritiis G. High-throughput molecular dynamics: The powerful new tool for drug discovery. Drug Discovery Today, 2012; 17(19-20):1059-62. PMID: 22504137 . DOI: 10.1016/j.drudis.2012.03.017.

2012

Original articles in indexed journals - Computational Biophysics

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 Biophysics - 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 Biophysics

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

PhD Thesis - Computational Biophysics

Buch I. Investigation of protein-ligand interactions using high-throughput all-atom molecular dynamics simulations. Universitat Pompeu Fabra. Director: Gianni de Fabritiis. June, 29 2012

2012



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