Original articles in indexed journals - Computational Science

Stanley N, Pardo L, de Fabritiis G. The pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor. Sci Rep, 2016; 6: 22639 . PMID: 26940769 . DOI: 10.1038/srep22639.

2016

Original articles in indexed journals - Computational Science

Khelashvili G, Stanley N, Sahai MA, Medina J, LeVine MV, Shi L, de Fabritiis G, Weinstein H. Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus. ACS Chem Neurosci, 2015; 6 (11): 1825-1837 . PMID: 26255829 . DOI: 10.1021/acschemneuro.5b00179 NOV 2015.

2015

Original articles in indexed journals - Systems Pharmacology - Computational Science

Ferruz N, Harvey M, Mestres J, de Fabritiis G. Insights from Fragment Hit Binding Assays by Molecular Simulations. J Chem Inf Model, 2015; 55 (10): 2200-2205 . PMID: 26376295 . DOI: 10.1021/acs.jcim.5b00453 OCT 2015.

2015

Original articles in indexed journals - Computational Science

Lazzari L, Arena S, Bellosillo B, Siravegna G, Martinez A, Canadas I, 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 cáncer. Cancer Res, 2015; 75;15: 3588 DOI: 10.1158/1538-7445.AM2015-3588 AUG 1.

2015

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

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