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Results 31 - 40 of about 92

Original articles in indexed journals - Computational Science

Harvey MJ, De Fabritiis G. AceCloud: Molecular Dynamics Simulations in the Cloud. Journal of Chemical Information and Modeling, 2015; 55 (5):909-914. PMID: 25849093 . DOI: 10.1021/acs.jcim.5b00086 MAY 2015.

2015

PhD Thesis - Computational Science

Stanley N. Understanding disordered and membrane protein recognition by molecular dynamics. Universitat Pompeu Fabra. April, 24th, 2015. Thesis Director: De Fabritiis G.

2015

Original articles in indexed journals - Computational Science

Stanley N, Esteban S, de Fabritiis G. Progress in studying intrinsically disordered proteins with atomistic simulations. Prog Biophys Mol Bio, 2015; 119 (1): 47-52 . PMID: 25814479 . DOI: 10.1016/j.pbiomolbio.2015.03.003.

2015

Original articles in indexed journals - Computational Science

Stanley N, De Fabritiis G. High throughput molecular dynamics for drug discovery. In Silico Pharmacol. 2015;3:3 . PMID: 25717426 .

2015

Original articles in indexed journals - Computational Science

Arena S, Bellosillo B, Siravegna G, Martinez A, Canadas I, Lazzari L, Ferruz N, Russo M, Misale S, Gonzalez I, Iglesias M, Gavilan E, Corti G, Hobor S, Crisafulli G, Salido M, Sanchez J, Dalmases A, Bellmunt J, De Fabritiis G, Rovira A, Di Nicolantonio F, Albanell J, Bardelli A, Montagut C. Emergence of multiple EGFR extracellular mutations during cetuximab treatment in colorectal cancer. Clin Cancer Res, 2015; 21 (9): 2157-2166 . PMID: 25623215 . DOI: 10.1158/1078-0432.CCR-14-2821.

2015

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

Marti-Solano M, Iglesias A, de Fabritiis G, Sanz F, Brea J, Loza MI, Pastor M, Selent J. Detection of New Biased Agonists for the Serotonin 5-HT2A Receptor: Modeling and Experimental Validation. Mol Pharmacol, 2015; 87 (4): 740-746 . PMID: 25661038 . DOI: 10.1124/mol.114.097022.

2015

Original articles in indexed journals - Computational Science

Stanley N, Esteban S*, de Fabritiis G*. Kinetic modulation of a disordered protein domain by phosphorylation. Nat Commun, 2014; 5: 5272. PMID: 25348080 . DOI: 10.1038/ncomms6272.

2014

Original articles in indexed journals - Computational Science

Lauro G, Ferruz N, Fulle S, Harvey MJ, Finn PW*, de Fabritiis G*. Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. J Chem Inf Model, 2014; 54(8):2185-9. PMID: 25046765 . DOI: 10.1021/ci500309a. Epub 2014 Jul 31.

2014

Original articles in indexed journals - Computational Science

Doerr S, De Fabritiis G. On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations. J Chem Theory Comput, 10 (5): 2064-2069 DOI: 10.1021/ct400919u MAY 2014.

2014

Original articles in indexed journals - Computational Science

Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Di Pancrazio C, Giorgino T, Stanley N, Del Carlo M, Cravatt B, Maccarrone M. Membrane lipids are key-modulators of the endocannabinoid-hydrolase FAAH. Biochem J, 2014; 457 (3): 463-72. PMID: 24215562 . DOI: 10.1042/BJ20130960.

2014



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