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Results 41 - 50 of about 110

Original articles in indexed journals - Computational Science

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

2016

Other - Computational Science

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

PhD Thesis - Integrative Biomedical Informatics - Computational Science

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. and Sanz F.

2016

Original articles in indexed journals - Computational Science

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

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

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



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