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Original articles in indexed journals - Computational Biophysics

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 Biophysics

Doerr S, Harvey MJ, Noé F, de Fabritiis G. HTMD: High-throughput molecular dynamics for molecular discovery. J Chem Theory Comput, 2016; 12 (4): 1845-1852 . PMID: 26949976 . DOI: 10.1021/acs.jctc.6b00049 APR 2016.

2016

PhD Thesis - Computational Biophysics

Ferruz N. Understanding ligand-receptor recognition by means of high-throughput molecular dynamics. A perspective for drug discovery. Universitat Pompeu Fabra. March, 4th, 2016. Thesis Director: De Fabritiis G.

2016

Original articles in indexed journals - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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

2015



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