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Results 11 - 20 of about 87

Original articles in indexed journals - Computational Science

Doerr S, Giorgino T, Martínez G, Damas JM, de Fabritiis G. High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD. J Chem Theory Comput, 2017 . PMID: 28723224 . DOI: 10.1021/acs.jctc.7b00480.

2017

Original articles in indexed journals - Computational Science

Jiménez J, Doerr S, Martínez-Rosell G, Rose AS, de Fabritiis G. DeepSite: Protein binding site predictor using 3D-convolutional neural networks. Bioinformatics, 2017 . PMID: 28575181 . DOI: 10.1093/bioinformatics/btx350.

2017

Original articles in indexed journals - Computational Science

Martínez-Rosell G, Giorgino T, Harvey MJ, de Fabritiis G. Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale. Curr Top Med Chem, 2017 . PMID: 28413955 . DOI: 10.2174/1568026617666170414142549.

2017

Original articles in indexed journals - Computational Science

Martínez-Rosell G, Giorgino T, De Fabritiis G. PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations. J Chem Inf Model, 2017; 57 (7): 1511–1516. PMID: 28594549 . DOI: 10.1021/acs.jcim.7b00190.

2017

Reviews in indexed journals - Systems Pharmacology - Computational Science

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

Other - PharmacoInformatics - Computational Science - GPCR Drug Discovery

Leon Caballero J, Pastor M, De Fabritiis G, Selent J. New molecular insights into the mechanism of lithium action at the dopaminergic D2 receptor. Eur Neuropsychopharmacol, 2016; 26: S239-S239; S2; 1-44

2016

Original articles in indexed journals - Computational Science

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 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 - 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.

2016



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