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Results 1 - 10 of about 85

Original articles in indexed journals - Computational Biophysics

Martinez-Rosell G, Harvey MJ, De Fabritiis G. Molecular Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. J Chem Inf Model, 2018 . PMID: 29481075 . DOI: 10.1021/acs.jcim.7b00625.

2018

Original articles in indexed journals - Computational Biophysics

Pérez A, Martínez-Rosell G, De Fabritiis G. Simulations meet machine learning in structural biology. Curr Opin Struct Biol, 2018; 49: 139-144 . PMID: 29477048 . DOI: 10.1016/j.sbi.2018.02.004.

2018

Original articles in indexed journals - Computational Biophysics

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 Biophysics

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 . PMID: 29309725 . DOI: 10.1021/acs.jcim.7b00650.

2018

Original articles in indexed journals - Computational Biophysics

De Mol E, Szulc E, Di Sanza C, Martínez-Cristóbal P, Bertoncini CW, Fenwick RB, Frigolé-Vivas M, Masín M, Hunter I, Buzón V, Brun-Heath I, García J, De Fabritiis G, Estébanez-Perpiñá E, McEwan IJ, Nebreda ÁR, Salvatella X. Regulation of Androgen Receptor Activity by Transient Interactions of Its Transactivation Domain with General Transcription Regulators. Structure, 2017 . PMID: 29225078 . DOI: 10.1016/j.str.2017.11.007.

2017

PhD Thesis - Computational Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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 Biophysics

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



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