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Reviews in indexed journals - Computational Biophysics

Ferruz N, Harvey MJ, Mestres J, De Fabritiis G. Insights from Fragment Hit Binding Assays by Molecular Simulations (vol 55, pg 2200, 2015). J Chem Inf Model, 2016; 56 (10):2123-2123 . PMID: 26376295 . DOI: 10.1021/acs.jcim.6b00557 OCT 2016.

2016

Original articles in indexed journals - Computational Biophysics

Ferruz N, De Fabritiis. GBinding Kinetics in Drug Discovery. Mol Inf, 2016; 35 (6-7):216-226 DOI: 10.1002/minf.201501018.

2016

Original articles in indexed journals - Computational Biophysics

Ferruz N, Tresadern G, Pineda-Lucena A, De Fabritiis G. Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme. Sci Rep-UK, 2016; 6: 30275 . PMID: 27440438 . DOI: 10.1038/srep30275.

2016

Other - Computational Biophysics

Khelashvili G, Stanley N, Sahai M, 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. Biophysical Journal, 110 (3): 625A-626A

2016

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-UK, 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



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