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Results 11 - 20 of about 92

Original articles in indexed journals - Computational Science

Ferruz N, Doerr S, Vanase-Frawley MA, Zou Y, Chen X, Marr ES, Nelson RT, Kormos BL, Wager TT, Hou X, Villalobos A, Sciabola S, De Fabritiis G. Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs. Sci Rep, 2018; 8(1): 897. PMID: 29343833 . DOI: 10.1038/s41598-018-19345-7.

2018

Original articles in indexed journals - Computational Science

Jiménez Luna J, Skalic M, Martinez-Rosell G, De Fabritiis G. K-DEEP: Protein-ligand absolute binding affinity prediction via 3D-convolutional neural networks. J Chem Inf Model, 2018; 58 (2): 287-296. PMID: 29309725 . DOI: 10.1021/acs.jcim.7b00650.

2018

PhD Thesis - Computational Science

Martínez G. Applications of molecular dynamics in drug discovery and technology transfer via a web-based platform. Universitat Pompeu Fabra. December, 20th 2017. Thesis Director: de Fabritiis G.

2017

Original articles in indexed journals - Computational Science

Plattner N, Doerr S, De Fabritiis G, Noé F. Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling. Nat Chem, 2017; 9(10): 1005-1011 . PMID: 28937668 . DOI: 10.1038/nchem.2785.

2017

Original articles in indexed journals - Computational Science

Kapoor A, Martínez G, Provasi D, de Fabritiis G, Filizola M. Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity. Sci Rep, 2017; 7(1): 11255. PMID: 28900175 . DOI: 10.1038/s41598-017-11483-8.

2017

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



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