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Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics - Computational Biophysics - 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 Biophysics

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 - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

Bisignano P, Doerr S, Harvey MJ, Favia AD, Cavalli A, de Fabritiis G. Kinetic characterization of fragment binding in AmpC beta-lactamase by high-throughput molecular simulations. J Chem Inf Model, 2014; 54 (2): 362-366. PMID: 24444037 . DOI: 10.1021/ci4006063 FEB 2014.

2014

Original articles in indexed journals - Computational Biophysics

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

Original articles in indexed journals - Computational Biophysics

Huang X, De Fabritiis G. Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations. Adv Exp Med Biol. 2014;797:107-14. PMID: 24297279 . DOI: 10.1007/978-94-007-7606-7_9 2014.

2014

Original articles in indexed journals - Computational Biophysics

Buch I, Ferruz N, De Fabritiis G. Computational modeling of an EGFR single-mutation resistance to cetuximab in colorectal cancer treatment. J Chem Inf Model, 2013; 53 (12):3123-3126. PMID: 24219403 . DOI: 10.1021/ci400456m DEC 2013.

2013

Other - Computational Biophysics

Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Pancrazio CD, Giorgino T, Stanley N, Carlo MD, Cravatt B, Maccarrone M. Key role for membrane lipids in orchestrating the endocannabinoid hydrolase (FAAH) function and subcellular localization. FEBS Journal, 2013; 280, 135-135; 1 SI DOI: WOS:000325919200419.

2013



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