Original articles in indexed journals - Computational Science

Pérez A, Herrera-Nieto P, Doerr S, De Fabritiis G. AdaptiveBandit: A multi-armed bandit framework for adaptive sampling in molecular simulations. J Chem Theory Comput, 2020; 16(7): 4685-4693. PMID: 32539384 . DOI: 10.1021/acs.jctc.0c00205.

2020

Original articles in indexed journals - Integrative Biomedical Informatics - Computational Science - GPCR Drug Discovery

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS et al (including Selent J, Sanz F, de Fabritiis G). GPCRmd uncovers the dynamics of the 3D-GPCRome. Nat Methods, 2020; 17(8): 777-787. PMID: 32661425 . DOI: 10.1038/s41592-020-0884-y  .

2020

PhD Thesis - Computational Science

Herrera P. A Study of intrinsically disordered proteins using molecular dynamics simulations.  Universitat Pompeu Fabra. July, 17th 2020. Thesis Director: De Fabritiis G.

2020

Original articles in indexed journals - Computational Science

Varela-Rial A, Majewski M, Cuzzolin A, Martinez-Rosell G, De Fabritiis G. SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J Chem Inf Model, 2020; 60(6): 2673-2677. PMID: 32407111 . DOI: 10.1021/acs.jcim.0c00143.

2020

Original articles in indexed journals - Computational Science

Martinez-Rosell  G, Lovera S, Sands ZA, De Fabritiis G. PlayMolecule CrypticScout: Predicting Protein Cryptic Sites using Mixed-Solvent Molecular Simulations. J Chem Inf Model, 2020; 60 (4): 2314-2324. PMID: 32175736 . DOI: 10.1021/acs.jcim.9b01209.

2020

Original articles in indexed journals - Computational Science

Noé F, De Fabritiis G, Clementi C. Machine learning for protein folding and dynamics. Curr Opin Struct Biol, 2020; 60: 77-84 . PMID: 31881449 . DOI: 10.1016/j.sbi.2019.12.005.

2020

Original articles in indexed journals - Computational Science

Dainese E, Oddi S, Simonetti M, Sabatucci A, Angelucci CB, Ballone A, Dufrusine B, Fezza F, De Fabritiis G, Maccarrone M. The endocannabinoid hydrolase FAAH is an allosteric enzyme. Sci Rep, 2020; 10(1): 2292. PMID: 32041998 . DOI: 10.1038/s41598-020-59120-1.

2020

Original articles in indexed journals - Computational Science

Merz Jr KM, De Fabritiis G, Wei G. Generative Models for Molecular Design. J Chem Inf Model, 2020; 60(12): 5635-5636. PMID: 33378853 . DOI: 10.1021/acs.jcim.0c01388..

2020

Original articles in indexed journals - Computational Science

Lovera S^*, Cuzzolin A, Kelm S, de Fabritiis G, Sands ZA^*. Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots. Sci Rep 2019; 9: 14199.. PMID: 31578448 . DOI: 10.1038/s41598-019-50752-6.

2019

PhD Thesis - Computational Science

Jiménez Luna J. Machine learning in structural biology and chemoinformatics: driving drug discovery one epoch at a time. Universitat Pompeu Fabra. October 24th, 2019. Thesis Director: De Fabritiis G.

2019